Publications

@article{nokey,

title = {Electrochemical and Computational Insights into Lithium Nucleation on Single-Crystal Copper for Anode-Free Li-Metal Batteries},

author = {K Cicvaric and L Mannich and D Blum and W Hu and S Suttor and V Alexandrov and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001655286100001},

doi = {10.1021/acs.jpcc.5c07557},

issn = {1932-7447},

year  = {2026},

date = {2026-01-15},

journal = {Journal of Physical Chemistry C},

volume = {130},

number = {2},

pages = {1096-1104},

abstract = {Anode-free lithium (Li) metal batteries promise high energy density due to the absence of graphite on the anode side, whereby Li is directly electroplated onto the current collector during charging. Copper (Cu) foil is commonly used as a current collector; however, dendritic growth, which can cause catastrophic failure, is often observed. Optimizing nucleation is one of the proposed strategies for obtaining smooth, dendrite-free Li deposits. This work investigates nucleation of Li onto a Cu(111) single crystal by electrochemical impedance spectroscopy (EIS) and density functional theory (DFT) calculations. EIS allows for the monitoring of kinetic deposition parameters (k app (t,E)) as a function of potential and time, offering a more profound insight into early stage deposition mechanisms. It is shown that k app (t,E) decreases with increasing deposition potential, while over the course of deposition a decrease can be observed during the initial stages of deposition. Furthermore, DFT calculations show a decreasing trend in adsorption strength with Li coverage, providing additional atomistic insights into the decreasing time-dependent behavior of the kinetic parameters.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ferroelectric Control of Interlayer Excitons in 3R-MoS2/MoSe2 Heterostructures},

author = {J Schwandt-Krause and M E Miloudi and E Blundo and S Deb and J N Heidkamp and K Watanabe and T Taniguchi and R Schwartz and A Stier and J J Finley and O Kuhn and T Korn},

url = {\<Go to ISI\>://WOS:001644778200001},

doi = {10.1021/acs.nanolett.5c04932},

issn = {1530-6984},

year  = {2026},

date = {2026-01-14},

journal = {Nano Letters},

volume = {26},

number = {1},

pages = {214-221},

abstract = {We investigate the interaction between interlayer excitons and ferroelectric domains in hBN-encapsulated 3R-MoS2/MoSe2 heterostructures, combining photoluminescence experiments with density functional theory and many-body Green's function calculations. Low-temperature photoluminescence spectroscopy reveals a strong redshift of the interlayer exciton energy with increasing MoS2 layer thickness, attributed to band renormalization and dielectric effects. We observe local variations in exciton energy that correlate with local ferroelectric domain polarization of the 3R-MoS2 layer, showcasing distinct domain-dependent interlayer exciton transition energies. Gate voltage experiments demonstrate that the interlayer exciton energy can be tuned by electrically induced domain switching. These results highlight the potential for interlayer exciton control by local ferroelectric order and establish a foundation for future ferroelectric optoelectronic devices based on van der Waals heterostructures.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {The Power of Catalytic Centers and Ascorbate in Boosting the Photocatalytic Hydrogen Evolution Performance of TpDTz 2D-COF},

author = {D Reyes-Mesa and P Sarro and M F Gusta and A Jimenez-Solano and S Das and B P Biswal and H A Vignolo-Gonzalez and L Velasco-Garcia and A Llobet and N G Bastus and V Puntes and A Vallribera and R Pleixats and A Granados and B V Lotsch and C Gimbert-Surinach},

url = {\<Go to ISI\>://WOS:001645748300001},

doi = {10.1021/jacs.5c17806},

issn = {0002-7863},

year  = {2026},

date = {2026-01-14},

journal = {Journal of the American Chemical Society},

volume = {148},

number = {1},

pages = {1316-1328},

abstract = {The photocatalytic hydrogen evolution activity of a model 2D covalent organic framework (TpDTz) containing a thiazolo[5,4-d]thiazole (DTz) electron acceptor and triformylphloroglucinol (Tp) electron donor groups is enhanced by combining it with well-defined catalytic centers and suitable sacrificial electron donors. Platinum nanoparticles (PtNPs) with an average diameter of 2.7 +/- 0.4 nm achieve rates up to 106 000 mu mol H2 g-1 h-1 (5% Pt w/w). The best system requires the use of ascorbic acid/ascorbate buffer, which has been demonstrated to enhance the photoluminescence of TpDTz by forming aggregates while efficiently extracting charges from the excited TpDTz (TpDTz*). The productive charge extraction by the PtNPs from TpDTz* is also supported by steady state and time-resolved photoluminescence studies. All these factors combined with the high catalytic activity of PtNPs catalytic centers lead to the high performance of the overall system. In addition, a noble metal-free molecular catalyst based on a tetraazamacrocyclic cobalt complex has been identified as a good alternative catalyst candidate, efficiently quenching TpDTz photoluminescence. Under optimal conditions, the cobalt-based system achieves catalytic rates of 10 400 mu mol H2 g-1 h-1 (1% Co w/w), which is only three times slower than the noble metal-based PtNPs system (1% Pt w/w, 28 300 mu mol H2 g-1 h-1). By using controlled catalytic centers, it was possible to identify the factors limiting the hydrogen evolution photocatalytic activity of TpDTz allowing one to minimize undesired pathways and enhancing its performance by 2 orders of magnitude.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Gas Quenching under Ambient Conditions for Efficient and Stable Wide-Bandgap Perovskite Solar Cells with Surface Passivation},

author = {Z N Jin and X Z Jiang and Z R Li and X J Ci and G J Pan and L X Li and J S Zhang and X Y Jiang and S K Vayalil and K Sun and S V Roth and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001651832800001},

doi = {10.1021/acsami.5c21175},

issn = {1944-8244},

year  = {2026},

date = {2026-01-14},

journal = {Acs Applied Materials \& Interfaces},

volume = {18},

number = {1},

pages = {1702-1713},

abstract = {Wide-bandgap perovskite solar cells play a key role in tandem solar cells, which aim to overcome the Shockley-Queisser limit for single-junction solar cells. In this work, we develop and optimize a gas quenching method under ambient conditions for the fabrication of wide-bandgap (1.77 eV) perovskite films. To improve the performance of PSCs, three different organic spacer cations, including aromatic amino molecules (PEAI), aliphatic amino with long alkyl chain molecules (OAI), and short alkyl chain molecules (BAI), are applied and investigated as surface passivation materials. As a result, the 2D perovskite layers form on top of the 3D perovskite films. The n-i-p devices with PEAI passivation exhibit the highest photovoltaic performance with a champion power conversion efficiency (PCE) of 16.26% along with a high V oc of 1.21 V, exceeding the control device (PCE = 13.42%, V oc = 1.15 V), and maintaining 88% of its initial PCE after 120 min of continuous illumination under a nitrogen atmosphere at room temperature. This work offers a guide for the fabrication of wide-bandgap PSCs under ambient conditions and the choice of organic spacer cations for passivation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Enhanced Photocatalytic Hydrogen Evolution via Multi-Scattering of Incident Light by Embedded Cellulose Nanocrystal Nanoparticles in Hybrid Hydrogels Containing g-C3N4/Pt Nanosheets},

author = {T C Chen and J Yu and N Hu and W J Wang and L Lei and H Q Fan and P M\"{u}ller-Buschbaum and Q Zhong},

url = {\<Go to ISI\>://WOS:001677689000014},

doi = {10.1002/solr.202500878},

issn = {2367-198X},

year  = {2026},

date = {2026-01-10},

journal = {Solar Rrl},

volume = {10},

number = {1},

abstract = {Enhanced photocatalytic hydrogen (H-2) evolution is realized by improving light harvesting via the multiscattering of incident light from embedded cellulose nanocrystal (CNC) nanoparticles in hybrid hydrogels. Due to the different refractive indices of CNC nanoparticles and hybrid acrylate-based hydrogels, instead of direct penetration through the hybrid hydrogels, the incident light can be multiscattered by the CNC nanoparticles in the hybrid hydrogels. It significantly improves the light harvesting capability and favors the photocatalytic H-2 evolution. In addition, the CNC nanoparticles possess a certain number of negative charges, which is beneficial for the efficient separation of photogenerated charge carriers and enhancement of H-2 evolution performance. Hence, the averaged H-2 evolution rate of hybrid hydrogels embedded with 0.5 wt% of CNC (CNC0.5) can reach 2266 mu mol g(-1) h(-1), which is 154% of that of the hybrid hydrogels without CNC nanoparticles. Further increasing the amount of embedded CNC nanoparticles, the photocatalytic H-2 evolution is reduced. It can be attributed to the aggregation of nanoparticles, which reduces the specific surface area and lowers the light harvesting. Based on the improved H-2 evolution performance, the g-C3N4/Pt hydrogels embedded with CNC nanoparticles can be used for H-2 production in areas rich in solar energy but lack of water.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Elucidating the origin of open-circuit voltage in ternary organic solar cells with a nonfullerene and a fullerene acceptor},

author = {D Bl\"{a}tte and M G\"{u}nther and Jr. C S Ponseca and A Weis and R Hooijer and L Quincke and M T Cachafeiro and W Tress and J D Perea and S Leon and A Shuaib and P Chabera and T Pullerits and T Bein and T Ameri},

url = {\<Go to ISI\>://WOS:001653918600001},

doi = {10.1002/inf2.70109},

year  = {2026},

date = {2026-01-10},

journal = {Infomat},

abstract = {With organic solar cells surpassing 20% efficiency, the focus is shifting toward understanding the more complex mechanisms in ternary blends. This work investigates the distinct working principles of ternary organic solar cells based on a polymer donor (D) and a nonfullerene acceptor (NFA), with a fullerene acceptor (FA) as the third component. A systematic comparison between ternary D:NFA:FA systems, with different components and compositions, and D:NFA:NFA systems was conducted. In all systems, the open-circuit voltage increased with a higher fullerene ratio, correlating with the fullerene's LUMO position, indicating its involvement in charge transfer (CT) state formation. Various analytical methods and simulations reveal that the investigated D:NFA:FA systems follow an alloy model, where the CT state is delocalized over both acceptors, even in systems with strong surface energy differences between the acceptors. Notably, recombination behavior is largely unaffected by the nature of the third component and is primarily linked to the CT state energy. Based on the internal quantum efficiency characteristics, we propose that the positive effect of fullerenes as third components arises not from reduced nonradiative recombination as often suggested but from more efficient exciton splitting.image},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Facet-Dependent Doping and Dopant-Dependent Faceting in Si-Doped GaAsSb Nanowires},

author = {C E Mead and R Zell and J E Deriseis and H W Jeong and T Schreitmuller and H Esmaielpour and S Sturm and M K Y Chan and K Muller-Caspary and G Koblmuller and L J Lauhon},

url = {\<Go to ISI\>://WOS:001643573100001},

doi = {10.1021/acs.cgd.5c00885},

issn = {1528-7483},

year  = {2026},

date = {2026-01-07},

journal = {Crystal Growth \& Design},

volume = {26},

number = {1},

pages = {96-105},

abstract = {In this work, we correlate the spatial distributions of Si, Sb, and rotational twins in Si-doped GaAs1-x Sb x nanowires. GaAs1-x Sb x nanowires were grown epitaxially on Si(111) substrates by tuning process conditions to achieve repeated nucleation of rotational twins and growth along the [111]B direction; dilute Sb and Si fluxes were chosen to create a sufficient twin density to achieve a high yield while avoiding the growth of the wurtzite phase. While the impact of Si and Sb on twin density and nanowire growth rate has been previously reported, the facet-dependent incorporation of these species has not been established. Scanning transmission electron microscopy was used to confirm that Sb incorporates preferentially on the (111)B facets relative to 110 facets prior to nucleation of a rotational twin. With periodic twinning, this facet dependence leads to alternating regions of enriched and depleted Sb concentrations attributed to a growth rate-dependent Sb-As-exchange mechanism. Atom probe tomography measurements establish that while Si doping is not perturbed by twinning on (111)B facets, Si and Sb concentrations are anticorrelated for growth on non-(111)B facets. Density functional theory calculations underpin a thermodynamic model that explains the observed anisotropies in the dopant incorporation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ten times of LiNO3 solubility increase in co-solvents free ester-based carbonate electrolytes enables 450 Wh/kg lithium metal batteries},

author = {Z J Xu and M L Peng and G J Pan and T L Zheng and Y Y Xiao and W P Xie and Y H Li and J Gao and S S Yin and Q Ji and B H Wu and Y Miao and S Q Shi and Y J Cheng and Y G Xia and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001641756900001},

doi = {10.1016/j.ensm.2025.104779},

issn = {2405-8297},

year  = {2026},

date = {2026-01-01},

journal = {Energy Storage Materials},

volume = {84},

abstract = {LiNO3 is a promising additive for high-energy-density lithium metal batteries (LMBs) via regulating the solid electrolyte interphase (SEI) layer. However, the extremely low solubility of LiNO3 in carbonate ester-based electrolytes limits applications. In this study, a two-step physical method successfully dissolves 0.1 M LiNO3 into carbonate ester-based electrolytes without co-solvents (similar to 10 x higher solubility than conventional systems), where EC disrupts Li+-NO3- interactions and the subsequent mixing with a preformed LiFSI/LiPF6-DMC/FEC electrolyte releases part of the coordinated species, increasing entropy, while the remaining solvents/anions stabilize Li+ - making the process both enthalpically and entropically favorable. This facile, scalable, cost-effective way is confirmed by theoretical simulation and experimental investigations. With the synergistic effect of 4-fluoro-1,3-dioxolan-2-one (FEC), the NO3- anions preferentially enter the Li+ solvation layer. Therefore, the enhanced SEI layer with LiF, LixC, and Li2O homogenizes lithium deposition. The robust cathode-electrolyte interphase (CEI) composed of NSOxFy and LiF supports high-voltage Ni-rich cathodes. Notably, Li||LiNi0.83Mn0.06Co0.11O2 cells retain 82.5 % capacity after 300 cycles at 1 C (1 C = 200 mA g(-1)) with a 4.3 V cut-off voltage and an 85.5 % capacity after 100 cycles at 1 C with a 4.5 V cut-off voltage. Importantly, a pouch cell with 450 Wh kg(-1) energy density further demonstrates the practical potential in industry. Additionally, this strategy also demonstrates the potential application of LiNO3 in some carbonated ester-based electrolytes for other alkali metal batteries.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Promoting Formation and Suppressing Decomposition of H2O2 via Photocarrier Flow at Au@TiO2 Interfaces},

author = {Y C Kang and Y Tan and W J Tian and H Y Zhang and Q Chen and J Wang and O Henrotte and D Kammerer and Q A Akkerman and C H Fan and D Y Xie and L Zhu and J W Fu and M Liu and E Cortes},

url = {\<Go to ISI\>://WOS:001621075100001},

doi = {10.1021/jacs.5c14650},

issn = {0002-7863},

year  = {2025},

date = {2025-12-24},

journal = {Journal of the American Chemical Society},

volume = {147},

number = {51},

pages = {47244-47254},

abstract = {Hydrogen peroxide (H2O2) is an attractive green oxidant and energy carrier, but its industrial production remains energy- and resource-intensive. Photocatalytic synthesis from O2 and H2O offers a safer and more sustainable alternative, yet its efficiency is hampered by sluggish formation and rapid decomposition pathways. Here, we demonstrate a plasmon-engineered strategy to overcome both challenges using Au@TiO2 core-shell nanostructures. The nanocubic Au@TiO2 (NC@TiO2) achieves a remarkable H2O2 production rate of 350.5 mM h-1g-1 under full-spectrum irradiation -1.6 times higher formation and 47% lower decomposition compared to bare TiO2. Spectroscopic analysis and simulations reveal that localized surface plasmon resonance (LSPR) in the Au core orchestrates photocarrier dynamics: electrons generated in TiO2 are funneled to Au sites to drive O2 reduction, while plasmonic hot electrons neutralize TiO2 holes that would otherwise decompose H2O2. The morphology dependence of this effect is evident: NC@TiO2 with stronger LSPR outperforms rhombic dodecahedral Au@TiO2. These results establish plasmon-mediated charge steering as a powerful tool to enhance both efficiency and selectivity in solar-to-chemical conversion, providing a design principle for next-generation photocatalysts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Computation-Guided Dual-Site Electrocatalysts for Record-Performance Nitrite-to-Ammonia Conversion},

author = {H Zhang and H Y Duan and D L Han and Z L Wang and X C Li and D C Peng and L P Han and T T Pang and E Pensa and W Q Qu and Y J Shen and H T Wang and W Ren and M Xie and E Cort\'{e}s and D S Zhang},

url = {\<Go to ISI\>://WOS:001640581500001},

doi = {10.1002/advs.202520683},

year  = {2025},

date = {2025-12-22},

journal = {Advanced Science},

abstract = {Designing catalysts that can simultaneously accelerate reactant activation and hydrogenation remains a central challenge in electrochemical ammonia synthesis. Here, a computation-guided, dual-site electrocatalyst design strategy that bridges first-principles theory with device-level validation is reported. Guided by density functional theory, Cu-doped ZnO is identified as an optimal dual-site platform: Cu sites upshift the Zn d-band center, strengthening *NO2 adsorption and enabling facile deoxygenation, while ZnO sites promote water dissociation to supply protons at the reaction interface. This cooperative synergy precisely tunes nitrite activation and hydrogenation kinetics, suppressing competing hydrogen evolution. The resulting catalyst achieves a record NH3 yield of 552.16 mg h-1 cm-2 with 87.9% Faradaic efficiency in a membrane electrode assembly-4x and 18x higher than flow- and H-cell configurations, respectively. Operando spectroscopy confirms the predicted mechanism, demonstrating a theory-to-device workflow that replaces trial-and-error with predictive catalyst design. This approach establishes a generalizable paradigm for developing advanced electrocatalysts for sustainable chemical transformations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Coexistence of weak and strong coupling in a photonic molecule through dissipative coupling to a quantum dot},

author = {S Lichtmannecker and S Echeverri-Arteaga and M Kaniber and I C A Martelo and J Ruiz-Rivas and T Reichert and G Reithmaier and P L Ardelt and M Bichler and E Z Casalengua and E A Gomez and H Vinck-Posada and E Del Valle and K M\"{u}ller and F P Laussy and J J Finley},

url = {\<Go to ISI\>://WOS:001625432400001},

doi = {10.1515/nanoph-2025-0379},

issn = {2192-8606},

year  = {2025},

date = {2025-12-22},

journal = {Nanophotonics},

volume = {14},

number = {27},

pages = {5163-5175},

abstract = {We study the emission from a molecular photonic cavity formed by two proximal photonic crystal defect cavities containing a small number ( \< 3 ) of In(Ga)As quantum dots. Under strong excitation, we observe photoluminescence from the bonding and antibonding modes in agreement with ab initio numerical simulations. Power dependent measurements, however, reveal an unexpected peak, emerging at an energy between the bonding and antibonding modes of the molecule. Temperature-dependent measurements indicate that this unexpected feature is photonic in origin. Time-resolved measurements show the emergent peak exhibits a lifetime tau M = 0.75(10) ns, similar to both bonding and antibonding coupled modes. Comparisons of experimental results with quantum optical modeling suggest that this new feature arises from a coexistence of weak and strong coupling, due to the molecule emitting in an environment whose configuration permits or, on the contrary, impedes its strong coupling. This scenario is reproduced theoretically with a master equation reduced to the key ingredients of its dynamics and that roots the mechanism to a dissipative coupling between bare modes of the system. Excellent qualitative agreement is obtained between experiment and theory, showing how solid-state cavity QED can reveal intriguing new regimes of light-matter interaction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Dual-Phase Regulation via a Volatile Morphology Director Enables Trap-Suppressed Organic Solar Cells with 20.6% Efficiency},

author = {X Song and T R Zhang and H X Li and X T Liu and X C Wang and T H Wang and P M\"{u}ller-Buschbaum and W G Zhu},

url = {\<Go to ISI\>://WOS:001639397900001},

doi = {10.1002/adma.202520162},

issn = {0935-9648},

year  = {2025},

date = {2025-12-21},

journal = {Advanced Materials},

abstract = {Immense trap densities arising from faint donor self-assembly and excessive acceptor aggregation severely restrain power conversion efficiencies (PCEs) in organic solar cells. Yet, most studies focus solely on acceptor regulation, and synergistic co-modulation of donor and acceptor phases for trap suppression has rarely been achieved. Here, 1,3-dibromo-5-iodobenzene (DBI) as a volatile solid additive with multiple noncovalent interactions to concurrently optimize both phases is introduced. Using PM6:Y6 as representative, from systemic coarse-grained molecular dynamic simulation, in-situ synchronic and spectroscopy and transient optoelectronic characterizations, it is demonstrated that DBI can selectively bind with the fluorinated benzo[1,2-b:4,5-b ']dithiophene segments in PM6 backbone, which strengthens interchain interactions, enhances interchain packing density, and triggers the pre-aggregation of PM6 in solution state. Moreover, this preferentially precipitation of PM6 matrix sterically mitigates the oversized Y6 aggregation, which yields well-defined phase separation with appropriate domain sizes, which markedly substitute energetic disorder and trap density. As a result, the DBI treated devices yielded an elevated performance of 18.4% compared to 17.0% for reference devices. The generality of such strategy is also validated by PM6:L8-BO:L8-BO-F ternary system, where adding an optimal amount of DBI achieves a champion PCE of 20.6% with a boosted operational stability (T80:769 h) under continuous light-soaking condition.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Photoexcitation Energy Transfer Patterning of 2D Materials with DNA Origami},

author = {S Zhao and Z J Li and K Watanabe and T Taniguchi and T Liedl and A H\"{o}gele and I V Martynenko and A S Baimuratov},

url = {\<Go to ISI\>://WOS:001637995000001},

doi = {10.1002/smtd.202501864},

issn = {2366-9608},

year  = {2025},

date = {2025-12-20},

journal = {Small Methods},

abstract = {Hybrid architectures that combine atomically thin semiconductors, such as transition metal dichalcogenides (TMDs), with molecular systems provide a powerful platform for engineering optical properties and controlling photoexcitations. In this work, F \& ouml;rster resonance energy transfer is realized between 2D and molecular excitons. Well-defined hybrid structures are fabricated using lithographic methods together with DNA origami self-assembly, which enables the precise positioning of fluorescent dyes under TMD monolayers. By selecting specific dye molecules, spatial modulation of MoS2 photoluminescence is achieved, with either enhancement or quenching. Beyond demonstrating controlled energy transfer at the molecular scale, this approach establishes a robust framework for engineering excitonic interactions and offers opportunities for programmable design of nanophotonic and nanoelectronic devices based on 2D materials and their van der Waals heterostructures.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Sustainable functional ceramics},

author = {S Weinmann and L Quincke and L Winkler and J J Hinricher and F Kurnia and K J Kim and J L M Rupp},

url = {\<Go to ISI\>://WOS:001637004800001},

doi = {10.1038/s41565-025-02076-y},

issn = {1748-3387},

year  = {2025},

date = {2025-12-20},

journal = {Nature Nanotechnology},

volume = {20},

number = {12},

pages = {1729-1745},

abstract = {The rapid rise of functional ceramics across various sectors, including electronics, energy storage and automotive, is projected to drive annual growth rates of up to 35% until 2030. With this significant growth, the substantial energy required for mining and ceramic manufacturing leads to notable greenhouse gas emissions. In this Review, we discuss measures to enhance the sustainability of functional ceramic materials, including low-energy and low-CO2 production methods. We evaluate their potential impact and technology readiness for functional ceramics with different nanoscale architectures and varying levels of structural and chemical complexity across diverse fields. We examine end-of-life recycling strategies and assess the role of critical raw materials in both established and rapidly growing markets, concluding with a discussion of supporting policy measures. Through this work, we propose a tangible action plan to lower CO2-equivalent emissions in producing future functional ceramics, whether through synthesis techniques, manufacturing tools, densification processes, or chemical and reaction protocols. This provides a blueprint for designing and manufacturing the next generation of more sustainable functional ceramic materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Model driven adaptive design with concentration profiles},

author = {M Kouyate and G Ducci and F Felsen and C Kunkel and K Reuter and C Scheurer},

url = {\<Go to ISI\>://WOS:001634651500001},

doi = {10.1063/5.0289751},

issn = {0021-9606},

year  = {2025},

date = {2025-12-14},

journal = {Journal of Chemical Physics},

volume = {163},

number = {22},

abstract = {Effective kinetic models of heterogeneous catalytic processes are an indispensable tool for reactor design, optimization, and control. Under the assumption of using functional forms like power laws, model parameters are traditionally fitted to kinetic data measured along local line scans. A local line scan involves systematically varying one individual reaction parameter, such as a reactant concentration or temperature, at a time. This approach typically involves numerous separate kinetic measurements and is susceptible to the uncertainty of these line scans in determining the model's parameters. Here, we explore the use of profile reactors in combination with a fully automated adaptive design approach for an efficient identification of effective kinetic models. Originally developed to provide operando information along the axis of tubular reactors, profile reactors provide a complex line scan that encapsulates kinetic information across all reaction conditions probed along the tube. The proposed Model-Driven Adaptive Design with Profiles algorithm harnesses this extensive dataset to strategically guide the selection of initial reaction conditions for subsequent profile reactor measurements. This approach ensures that each line scan provides maximally complementary information, thereby significantly enhancing the efficiency and accuracy of kinetic model identification.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Unveiling the role of halide mixing in the crystallization kinetics and charge transfer mechanisms of wide-bandgap organic-inorganic halide perovskites},

author = {N Li and S Pratap and R J Guo and Z R He and S Z Liang and X K Jia and M Gholipoor and F Babbe and N S Barchi and J L Slack and N Tamura and L Qiao and C M Sutter-Fella and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001617864000001},

doi = {10.1039/d5ee05540g},

issn = {1754-5692},

year  = {2025},

date = {2025-12-09},

journal = {Energy \& Environmental Science},

volume = {18},

number = {24},

pages = {10460-10472},

abstract = {Despite many efforts to increase the photovoltaic performances of wide-bandgap (WBG, with a Br content above 20%) perovskite solar cells based on bromine-iodine (Br-I) mixed-halide perovskites, understanding the crystallization kinetics of WBG perovskite films, as well as the role of Br mixing in the crystallization kinetics, is still lacking. Furthermore, an overlooked aspect is the correlation of the halide compositions, crystallization kinetics, crystallographic structure, and charge transfer dynamics. Here, we unveil that Br-I mixed-halide WBG perovskite films undergo two intrinsically different crystallization kinetic processes. One is the intermediate solvent-complex phase-assisted growth (I-rich), and the other is top-to-bottom downward growth (Br-rich). Such downward growth (including high Br concentrations) correlates with the formation of a highly vertically oriented perovskite film, which is accompanied by defect formation caused by a dissolving and recrystallization process coupled with halide homogenization. Consequently, Br-rich WBG perovskite films exhibit enhanced charge carrier transport, but are concurrently plagued by non-radiative charge recombination. Addressing this fundamental perspective is critical to precisely tailor Br-related crystallization, which significantly affects the structure and optoelectronic properties of WBG perovskite films and devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Unraveling quantum size-dependent optical phenomena in hot carrier quantum well structures},

author = {N S Aydin and L Rothmayer and N Isaev and P Avdienko and N N C Leal and K M\"{u}ller and J J Finley and G Koblm\"{u}ller and H Esmaielpour},

url = {\<Go to ISI\>://WOS:001631592200001},

doi = {10.1063/5.0289349},

issn = {0021-8979},

year  = {2025},

date = {2025-12-07},

journal = {Journal of Applied Physics},

volume = {138},

number = {21},

abstract = {The enhancement of power conversion efficiency beyond the theoretical limit of single-junction solar cells is a key objective in the advancement of hot carrier solar cells. Recent findings indicate that quantum wells (QWs) can effectively generate hot carriers by confining charged carriers within their potential wells and by optimizing material properties. Here, we investigate the impact of quantum confinement on the thermodynamic properties of photogenerated hot carriers in p-i-n InGaAs/InAlAs heterostructure diodes, utilizing QW thicknesses of 4, 5.5, and 7.5 nm. The experimental findings indicate that the widest QW demonstrates more pronounced hot carrier effects than the thinner quantum wells. This observation aligns with theoretical predictions and underscores the significance of the well width in influencing carrier dynamics. Additionally, the open-circuit voltage of the samples demonstrates a correlation with the degree of quantum confinement, mirroring trends observed in the quasi-Fermi level splitting of hot carriers. However, the substantial photo-absorption occurring in the InAlAs barrier presents challenges in accurately distinguishing the photocurrent attributed to hot carrier populations in the QWs from that arising from thermalized carriers within the barrier. This study examines the impact of quantum confinement on the optical properties of non-equilibrium hot carriers in QW structures and offers insights for developing efficient hot carrier absorbers for photovoltaic applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Water-soluble N-heterocyclic carbene stabilized gold nanoparticles by top-down synthesis: performance in catalysis and photoacoustic imaging},

author = {S R Thomas and A L D Querino and G Moreno-Alc\'{a}ntar and T Tran and T Rodr\'{i}guez-Prieto and S M Qian and D Di Giuseppe and P Anzenhofer and V Ntziachristos and H Silva and V Somoza and R A Fischer and A Casini},

url = {\<Go to ISI\>://WOS:001621046000001},

doi = {10.1039/d5nr03709c},

issn = {2040-3364},

year  = {2025},

date = {2025-12-04},

journal = {Nanoscale},

volume = {17},

number = {47},

pages = {27599-27608},

abstract = {N-heterocyclic carbenes (NHCs) have emerged as effective capping ligands for gold nanoparticles (AuNPs), offering improved stability and flexibility compared to sulfur-based alternatives. Two synthetic approaches, 'bottom-up' (BU) and 'top-down' (TD), have been described; however, comparative studies remain scarce. Herein, we report the TD-synthesized water-soluble NHC-stabilized AuNPs (NHC@AuNPs) for catalysis in water and biomedical applications, exhibiting exceptional stability in physiologically relevant conditions. Further, the catalytic ability of TD-NPs in model reactions was compared to their BU counterparts featuring the same NHC ligands. In detail, the catalysts were tested for the reduction of 4-nitrophenol and resazurin, as well as for the biomimetic oxidation of 3,3,5,5-tetramethylbenzidine (TMB) in aqueous conditions. The TD-NPs also showed distinct advantages over the BU NPs as contrast agents in photoacoustic imaging (PAI), further highlighting the differences between the two families of colloids.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tailored anion-solvent solvation for robust wide-temperature and high-voltage lithium-ion batteries},

author = {M L Peng and S Amzil and Z Z Ru and M Q Wu and T H Xu and T L Zheng and S Y Luo and Y H Li and Y Y Xiao and S Tian and J Gao and P M\"{u}ller-Buschbaum and Y J Cheng and Y G Xia},

url = {\<Go to ISI\>://WOS:001600386900001},

doi = {10.1016/j.mtener.2025.102084},

issn = {2468-6069},

year  = {2025},

date = {2025-12-01},

journal = {Materials Today Energy},

volume = {54},

abstract = {Lithium-ion batteries (LIBs) face increasing demands for high performance across extreme temperatures and high-voltage conditions. However, the traditional carbonate-based electrolytes often fail to meet these challenges due to limited lithium-ion transport and formation of unstable interphases at both anode and cathode electrodes. Herein, we propose a weakly solvating electrolyte (WSE) system, combining sulfonated linear dimethyl sulfite (DMS), weakly solvating difluoro ethylene carbonate (DFEC), and dissociated lithium difluoro (oxalato)borate (LiDFOB). By tuning both the solvent and anion interactions, the interphase stability is enhanced while maintaining high ionic conductivity, providing a balanced solution for high-voltage and wide-temperature applications. The designed electrolyte system enables fast charging performance in NCM811||graphite full cell, demonstrating 81 % capacity retention after 1000 cycles at a 4.5 V cutoff, with an average coulombic efficiency (CE) of 99.9 %. Additionally, the electrolyte system ensures stable cycling across a wide temperature range (-20 degrees C-80 degrees C), providing a promising strategy for next-generation LIB electrolytes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Stabilizing Frustrated Phase Transitions in Selective Oxidation Reactions},

author = {L Sandoval-Diaz and T G\"{o}tsch and D Cruz and M Vuijk and J M Lombardi and M Pietsch and K Demb\'{e}l\'{e} and A Hammud and K Reuter and C Scheurer and A Knop-Gericke and T Lunkenbein},

url = {\<Go to ISI\>://WOS:001621057100001},

doi = {10.1002/adma.202515292},

issn = {0935-9648},

year  = {2025},

date = {2025-11-28},

journal = {Advanced Materials},

abstract = {Frustrated phase transitions represent the ideal working state of a heterogeneous catalyst. These states exist within a narrow parameter window, making them difficult to stabilize. Here, it is shown for the selective oxidation of 2-propanol to acetone over Co3O4 spinels that the addition of water extends the stability regime of the relevant frustrated phase transition. This conclusion is based on results obtained from multi-modal experiments, including operando scanning electron microscopy (OSEM), near ambient pressure X-ray photoelectron spectroscopy (NAP-XPS), transmission electron microscopy (TEM), and computer vision analysis. It is found that the most selective state for acetone formation coincides with a dynamic spinel structure that fluctuates through reversible redox processes. At elevated temperatures, this metastable state undergoes a complete phase transition into the rock-salt CoO phase characterized by low acetone selectivity. This process is found to be mediated by the generation of mobile vacancies. The addition of water vapor mitigates vacancy mobility and stabilizes the selective, but thermodynamically frustrated, state. As such, the study conceptualizes a strategy to extend the lifetime of a catalyst during reaction by the adequate addition of a co-reactant.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Advanced applications of pulsed laser deposition in electrocatalysts for hydrogen-electric conversion systems},

author = {Y Y Zhou and Y Wang and K Zhang and H Q Leng and P M\"{u}ller-Buschbaum and N Li and L Qiao},

url = {\<Go to ISI\>://WOS:001615419100001},

doi = {10.29026/oea.2025.250096},

issn = {2096-4579},

year  = {2025},

date = {2025-11-23},

journal = {Opto-Electronic Advances},

volume = {8},

number = {11},

abstract = {Pulsed laser deposition (PLD), as an advanced synthesis technology with unparalleled control over thin films, has evolved into a universal platform for optoelectronic materials engineering. Its unique advantages including precise stoichiometric transfer, heterogeneous structure preparation and in-situ monitoring enable the design of opto-electrocatalysts with controllable active sites. Traditional methods struggle to pinpoint active sites in hydrogen technologies such as fuel cells and water electrolysis, impeding catalyst customization and mechanistic understanding. Nevertheless, PLD remains underused here despite its outstanding performances in targeted photo-assisted electrocatalysts design. This review systematically explores the breakthrough achievements and provides detailed insights into photo-enhanced water electrolysis and fuel cells based on PLD. Beginning with the fundamentals of epitaxial film growth and film classification, particularly emphasis the related in situ optical analysis techniques. It subsequently highlights recent advances in electro-oxidation and reduction reactions of H2 and O2, demonstrating the control capabilities of PLD in precisely correlating the structure and activity at the atomic level. Finally, the review concludes by proposing scalable fabrication strategies and performance optimization frameworks to bridge fundamental insights with industrial-scale optoelectronic integration systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Photoemission chronoscopy of the iodoalkanes},

author = {C A Schr\"{o}der and M Pollanka and P Freisinger and M Ostner and M Forster and S J Paul and R Kienberger},

url = {\<Go to ISI\>://WOS:001625361600003},

doi = {10.1103/vxnp-42jr},

issn = {2469-9926},

year  = {2025},

date = {2025-11-18},

journal = {Physical Review A},

volume = {112},

number = {5},

abstract = {Time delays in photoemission are on the order of attoseconds and have been experimentally determined in atoms, molecules, and solids. Their magnitude and energy dependence are expected to yield fundamental insights into the properties of the systems in which they are measured. In a recent study Biswas et al. [Nat. Phys. 16, 778 (2020)] determined the absolute photoemission time of the I4d level in iodoethane via attosecond streaking spectroscopy, finding the presence of a functional group to increase the photoemission time delay, suggesting a correlation between the size of the functional group and time delay based on a semiclassical calculation. Here we experimentally study the dependence of the I4d photoemission time on the functional group in the iodoalkanes from iodomethane up to 2-iodobutane at three photon energies across the giant resonance in the I4d -\> epsilon f photoemission channel, finding that the presence alone of a functional group does not necessarily increase the photoemission delay, and that overall no clear correlation between its size and the photoemission time delay can be established.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {A foundation model for atomistic materials chemistry},

author = {I Batatia and P Benner and Y Chiang and A M Elena and D P Kov\'{a}cs and J Riebesell and X R Advincula and M Asta and M Avaylon and W J Baldwin and F Berger and N Bernstein and A Bhowmik and F Bigi and S M Blau and V Carare and M Ceriotti and S Chong and J P Darby and S De and F Della Pia and V L Deringer and R Elijosius and Z El-Machachi and E Fako and F Falcioni and A C Ferrari and J L A Gardner and M J Gawkowski and A Genreith-Schriever and J George and R E A Goodall and J Grandel and C P Grey and P Grigorev and S Han and W Handley and H H Heenen and K Hermansson and C H Ho and S Hofmann and C Holm and J Jaafar and K S Jakob and H Jung and V Kapil and A D Kaplan and N Karimitari and J R Kermode and P Kourtis and N Kroupa and J Kullgren and M C Kuner and D Kuryla and G Liepuoniute and C Lin and J T Margraf and I B Magdau and A Michaelides and J H Moore and A A Naik and S P Niblett and S W Norwood and N O'neill and C Ortner and K A Persson and K Reuter and A S Rosen and L M Rosset and L L Schaaf and C Schran and B X Shi and E Sivonxay and T K Stenczel and C Sutton and V Svahn and T D Swinburne and J Tilly and C Van Der Oord and S Vargas and E Varga-Umbrich and T Vegge and M Vondr\'{a}k and Y S Wang and W C Witt and T Wolf and F Zills and G Cs\'{a}nyi},

url = {\<Go to ISI\>://WOS:001615916900001},

doi = {10.1063/5.0297006},

issn = {0021-9606},

year  = {2025},

date = {2025-11-14},

journal = {Journal of Chemical Physics},

volume = {163},

number = {18},

abstract = {Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model-and its qualitative and at times quantitative accuracy-on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or "foundation" model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Effect of Stack Pressure on the Microstructure and Ionic Conductivity of the Slurry-Processed Solid Electrolyte Li7SiPS8},

author = {D H Nguyen and M Osenberg and C Schneider and J Moosmann and F Beckmann and I Manke and B V Lotsch},

url = {\<Go to ISI\>://WOS:001614296200001},

doi = {10.1002/admi.202500845},

issn = {2196-7350},

year  = {2025},

date = {2025-11-14},

journal = {Advanced Materials Interfaces},

abstract = {All-solid-state batteries (ASSBs) have gained much interest in recent years because they promise higher energy and power densities as well as improved safety over lithium-ion batteries (LIBs). This is achieved by using non-flammable solid electrolytes (SEs) together with lithium metal or high-capacity silicon anodes. One major hurdle to overcome is the permanent intimate contact of all cell components to enable long-term cycling stability. This study investigates the macroscopic (microstructure) and microscopic (atomistic) effects of uniaxial stack pressure on the transport properties of free-standing, slurry-processed tetragonal (t-Li7SiPS8) sheets, containing different solid electrolyte (SE)-to-binder ratios (SE:B) and particle size fractions. The results demonstrate that binder content and particle size significantly influence the morphology as evidenced by synchrotron-radiation computed tomography (CT), pressure response, and ionic conductivity of the sheets. Notably, while compression mechanics are consistent across samples, relative densities, and ionic conductivities are more dependent on binder content than particle size. Larger particles and lower binder contents generally led to higher ionic conductivities. The study also reveals that activation volumes appear to increase with binder content, suggesting that extrinsic factors, particularly the binder, may obscure the calculation of the intrinsic activation volumes of t-Li7SiPS8. Thus, the obtained values for binder-containing sheets may be considered apparent values. Contrary to expectations, repeated compression cycles led to a decreased ionic conductivity and relative density, likely due to microstructural damage and increased (apparent) activation volumes. Overall, the study serves as a reminder to the community to carefully interpret intrinsic values, such as the activation volume, and by extension the activation energy, in the increasingly popular binder-containing SE sheet systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Chiral Molecules in Action: Chemistry of Chiral Perovskite and Perovskite-Inspired Materials},

author = {R Babu and J E Heger and T Dutta and X W Hu and N Pradhan and P Muller-Buschbaum and S Gomez-Grana and L Polavarapu},

url = {\<Go to ISI\>://WOS:001600374000001},

doi = {10.1021/acsenergylett.5c02877},

issn = {2380-8195},

year  = {2025},

date = {2025-11-14},

journal = {Acs Energy Letters},

volume = {10},

number = {11},

pages = {5703-5721},

abstract = {The emergence of chiral metal halides marks a pivotal advancement in materials science, where structural asymmetry enables unprecedented control over spin-selective transport and polarized light interactions for optoelectronic and spintronic technologies. The introduction of chiral ligands into the metal halide lattice or on the surface of NCs imparts chirality to the corresponding hybrid materials, which adapts the handedness (R or S) of the chiral molecule. The choice of chiral molecule and metal halide type critically influences the crystal structure and dimensionality of metal halide crystals and thus their properties. Despite significant progress, the relationship between structure and chiroptical efficiency remains unclear. Nonetheless, they show great promise for spin filtering, enabling the fabrication of chiral LEDs and photodetectors. Considering these advancements, this Perspective focuses on the chiral-ligand-assisted design, synthesis, and functional exploration of chiral metal halide bulk and nanocrystals, along with the outstanding challenges that need to be addressed in the future.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Cation-Dependent Interfacial Properties Determine the Activity of Pt(111) Electrodes in Alkaline Media},

author = {H T Yu and S Xue and E L Gubanova and J Zhou and R Bautista and A V Himmelreich and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001613521700001},

doi = {10.1021/acscatal.5c05622},

issn = {2155-5435},

year  = {2025},

date = {2025-11-12},

journal = {Acs Catalysis},

abstract = {Energy conversion and storage technologies require optimal electrode-electrolyte interfaces to drive electrocatalytic reactions. However, the impact of interfacial phenomena on the catalytic activity remains debated. This study investigates the role of alkali metal cations in interfacial properties and correlates them with electrocatalytic activities toward several energy-related reactions in alkaline media using model Pt(111) single crystal electrodes. Through electrochemical impedance spectroscopy and laser-induced current transient techniques, interfacial parameters, such as the double layer capacitance, the potential of the capacitance minimum, and the potential of maximum entropy (pme), are determined. The latter exhibit a linear dependence on cation hydration energies. Notably, two distinct pmes are observed at the Pt(111)-alkaline electrolyte interfaces, attributed to water dipole reorientation. Correlating pme with reaction activities reveals that interfacial entropy is a robust and general descriptor of electrocatalytic reaction kinetics. Particularly, electrocatalytic activity improves as the pme aligns more closely with the thermodynamic equilibrium potential of the respective reaction, providing a solid framework for optimizing interfacial microenvironments to enhance electrocatalytic performance.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Optimizing Extended Tight-Binding Methods for Metal-Surface Interactions},

author = {S Moradi and P Dabbaghi and C J Stein},

url = {\<Go to ISI\>://WOS:001613033100001},

doi = {10.1002/cphc.202500463},

issn = {1439-4235},

year  = {2025},

date = {2025-11-12},

journal = {Chemphyschem},

abstract = {The accurate description of metal-water interfaces is essential for understanding processes in heterogeneous catalysis, electrochemistry, and surface science. Capturing the delicate balance between electrostatic and charge-transfer interactions in these systems, while efficiently sampling configurations to locate minima or approximate thermodynamic ensembles, requires electronic-structure methods that are both accurate and computationally efficient. Density functional tight-binding methods have the potential to strike the right balance, and here we demonstrate how systematic parameter optimization within the GFN1-xTB framework improves the description of water-metal interactions. Using previously published reference data for five metals (Cu, Ag, Au, Pd, Pt) and their (100) and (111) facets, we explore various adsorption sites, orientations, and distances. Sobol sensitivity analysis identifies the most influential parameters for each system, which are then optimized to minimize errors in adsorption energies. This targeted optimization yields substantial accuracy gains, reducing root-mean-square errors by approximately 20-60%. The modified method provides reliable predictions for catalytic studies where the default parameterization can fail qualitatively. However, such improvements come at the cost of reduced transferability across systems and properties, emphasizing that parameter optimization must be carefully tailored to the specific chemical context.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {In Situ GISAXS Study of IZO Deposition via Magnetron Sputtering for Optoelectronic Devices: Film Growth and Ion Bombardment-Induced Degradation Dynamics},

author = {H Y Zhong and M S H\"{a}rtel and W Chen and L V Spanier and S S Yin and J H Zhang and B B O Seibertz and B Szyszka and S Albrecht and M Schwartzkopf and S V Roth and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001609356500001},

doi = {10.1002/advs.202516853},

year  = {2025},

date = {2025-11-07},

journal = {Advanced Science},

abstract = {Magnetron sputtering is a well-established fabrication technique in industry for the deposition of transparent conductive oxides toward optoelectronic device applications. However, the bombardment with highly energetic O- ions can damage underlying sensitive layers of devices or the growing film itself, being a critical issue. Its substrate-dependent impact is not fully understood. Herein, the early-stage dynamics of film growth and ion-bombardment-induced degradation are studied independently by applying two distinct templates as substrates for indium zinc oxide (IZO) deposition via radio frequency magnetron sputtering, with real-time monitoring via in situ grazing-incidence small-angle X-ray scattering (GISAXS). X-ray reflectivity results reveal that O- ion-bombardment results in a reduced density and modified surface morphology of spin-coated ZnO nanoparticle (NP) films, despite a relatively high working pressure, whereas commercially sputter-coated polycrystalline indium tin oxide (ITO) films exhibit stronger resistance, enabling the successful formation of an IZO layer. Quantitative analysis of GISAXS data shows that the growth regimes of IZO deposited on the ITO film undergo the stages of nucleation, adsorption-driven coalescence, and layer formation. Conversely, the degradation dynamics on the ZnO NP film exhibit a cyclical pattern under ion bombardment, characterized by alternating phases of adsorption-desorption equilibrium, physical degradation, reestablished adsorption-desorption equilibrium, and surface amorphization.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Efficient Light Harvesting and Water Retention Realized by Soybean Protein-Based Microgels Embedded in Hybrid Sodium Alginate Hydrogels Containing Photocatalyst for Hydrogen Evolution},

author = {J Yu and N Hu and W J Wang and L Lei and H Q Fan and P M\"{u}ller-Buschbaum and Q Zhong},

url = {\<Go to ISI\>://WOS:001610215000001},

doi = {10.1002/advs.202505118},

year  = {2025},

date = {2025-11-07},

journal = {Advanced Science},

abstract = {The hydrogen evolution and water retention are enhanced by introducing soybean protein-based microgels into the hybrid sodium alginate (SA) hydrogels containing photocatalyst g-C3N4/Pt nanosheets. The soybean protein-based microgels are prepared from a mixture of soybean protein nanofibers (SPN) and SA. Due to the different refractive indices of SPN and SA, multi-scattering of incident light on the transparent SPN/SA microgels significantly improves the light-harvesting capability. The hydrogen evolution rate (HER) significantly rises to 4830 mu mol h-1 g-1, 57% higher than that without SPN/SA microgels. In addition, the \& horbar;COOH and \& horbar;NH2 groups in soybean protein also trigger the formation of additional hydrogen bonding and electrostatic interaction. It prominently reduces the water evaporation rate. After exposure to infrared illumination for 3 h, the weight loss of hybrid SA hydrogels embedded with SPN/SA microgels (mass ratio of SPN to SA = 2:1) is only 5.7%, which is 27% slower than that without SPN/SA microgels. Thus, the embedded SPN/SA microgels not only improve the light-harvesting but also prolong the lifetime of the hybrid SA hydrogels. They are very suitable for hydrogen production in areas rich in sunlight but poor in water, such as prairies and deserts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Photoactive Thiophene-Enriched Tetrathienonaphthalene-Based Covalent Organic Frameworks},

author = {T H Xue and M Righetto and R Guntermann and S Z Wang and D Bl\"{a}tte and Z H Xu and A Weis and I Munoz-Alonso and D D Medina and A Hartschuh and L M Herz and T Bein},

url = {\<Go to ISI\>://WOS:001610891000001},

doi = {10.1002/smll.202511000},

issn = {1613-6810},

year  = {2025},

date = {2025-11-07},

journal = {Small},

abstract = {The optoelectronic properties of covalent organic frameworks (COFs) can be controlled by the design of their molecular building blocks and assembly. Here, a facile and efficient synthetic route is reported for the novel thiophene-enriched tetrathienonaphthalene (TTN)-based node 4,4 ',4 '',4 '''-(naphtho[1,2-b:4,3-b ':5,6-b '':8,7-b ''']tetrathiophene-2,5,8,11-tetrayl)tetraaniline (TTNTA) for constructing imine-linked COFs. Utilizing TTNTA, highly crystalline, thiophene-enriched donor-donor (D-D) and donor-acceptor (D-A) COFs, denoted as TT COF and BDT(BT)2 COF, are synthesized using two distinct aldehyde-functionalized linear linkers: [2,2 '-bithiophene]-5,5 '-dicarbaldehyde (TT) and 7,7 '-(4,8-diethoxybenzo[1,2-b:4,5-b ']dithiophene-2,6-diyl)bis(benzo[c][1,2,5]thiadiazole-4-carbaldehyde) (BDT(BT)2), respectively. Highly crystalline and oriented TTNTA COF films on various substrates via a solvothermal method enabled further comprehensive optical and electronic characterizations. Optical-pump terahertz-probe spectroscopy revealed effective charge-carrier mobility values phi mu = 0.34 +/- 0.04 and 0.18 +/- 0.02 cm2V-1s-1 for TT and BDT(BT)2 COF films, respectively. These results reveal distinct charge-transport characteristics and provide mechanistic insights into their ultrafast charge-carrier dynamics. The COFs are demonstrated to be photoactive, showing promising potential as photocathodes without co-catalysts in photoelectrochemical water splitting, with notable photocurrent densities of 10 and 15.3 mu A cm-2 after 1 h illumination, respectively. This work highlights the potential of TTNTA-based COFs in optoelectronic applications and provides insights into the design of thiophene-enriched COFs with high crystallinity and photoactive behavior.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Enhanced Nitric Oxide Electroreduction to Ammonia via Modulating Spin-Polarization of Fe Single-Atom Catalysts},

author = {J L Song and Z Q Wei and L P Han and Z L Wang and C H Fan and D L Han and C W Dong and H Y Duan and X Y Wang and S F Y Li and E Hamed and M Xie and E Cort\'{e}s and D S Zhang},

url = {\<Go to ISI\>://WOS:001608345100001},

doi = {10.1002/adfm.202523040},

issn = {1616-301X},

year  = {2025},

date = {2025-11-05},

journal = {Advanced Functional Materials},

abstract = {Electrochemical nitric oxide reduction (NORR) offers a sustainable pathway to ammonia (NH3) while removing toxic NO from industrial emissions. However, high efficiency is hindered by the difficulty of synchronizing multi-proton/electron transfers to accelerate NO hydrogenation and suppress competing hydrogen evolution. Here, an Fe single-atom catalyst (FeSAC) is reported that achieves record NORR activity through spin-state engineering. Using a top-down electrospinning approach, self-supported S,N-doped carbon fiber films hosting Fe-N3S1 sites are fabricated. This catalyst delivers an NH3 yield rate of 140.58 mu mol h-1 cm-2 with a Faradaic efficiency of 96.28%, outperforming nearly all reported SACs. Mechanistic analysis reveals that sulfur doping induces a high-spin Fe3+ -\> low-spin Fe2+ transition, suppressing spin polarization, strengthening NO adsorption, and facilitating proton supply to accelerate hydrogenation. These results establish spin-state modulation as a powerful paradigm for designing next-generation single-atom catalysts for complex multi-proton/electron electrocatalytic transformations, such as the electrosynthesis of ammonia.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Synthesizer: Chemistry-Aware Machine Learning for Precision Control of Nanocrystal Growth},

author = {N A Henke and L Luber and I Kouroudis and J Paul and A Schuhbeck and L M Rescher and T Lorenzen and V Mayer and K M\"{u}ller-Caspary and B Nickel and A Gagliardi and A S Urban},

url = {\<Go to ISI\>://WOS:001610311700001},

doi = {10.1002/adma.202509472},

issn = {0935-9648},

year  = {2025},

date = {2025-11-05},

journal = {Advanced Materials},

abstract = {Precise and reproducible control over nanocrystal synthesis is essential for tailoring optical properties, yet remains a long-standing challenge in halide perovskites. A broadly adoptable machine learning-guided framework, the Synthesizer, is introduced that combines Gaussian Process regression and Bayesian optimization with chemistry-aware molecular encodings and systematic feature engineering. Rather than new algorithms, the advance lies in translating interpretable machine learning tools into a practical, benchtop platform for nanocrystal optimization under ambient conditions. Using CsPbBr3 as a model system, nm-level precision in photoluminescence peak tuning (430 nm to 520 nm) is achieved, along with benchmark narrow linewidths down to 70 meV via lateral confinement control, and robust photoluminescence quantum yield optimization linked to surface trap density. Mapping the two-dimensional parameter space (Cs/PbBr2 and antisolvent/PbBr2 ratios) across multiple antisolvents enables predictive optimization and identifies the antisolvent/PbBr2 ratio as a previously underappreciated mechanistic parameter, offering a quantitative basis for antisolvent-accelerated nanocrystal growth. Transfer tests across distinct chemical spaces, including alcohols and cyclopentanone, confirm generalizability to unseen molecules, while application to CsPbI3 demonstrates extension to new material systems. These results establish an adoption-ready platform for data-efficient, uncertainty-aware synthesis design, providing reproducible pathways to accelerate materials discovery beyond halide perovskites.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Interface-Compatible Deep Eutectic Polymer Electrolytes for High-Voltage Solid-State Lithium Metal Batteries},

author = {D S Zhang and T Tian and Y Guo and J K Zhang and J W An and J Hui and Y Z Shi and P M\"{u}ller-Buschbaum and S B Yang and B Li},

url = {\<Go to ISI\>://WOS:001605779900001},

doi = {10.1002/adfm.202524041},

issn = {1616-301X},

year  = {2025},

date = {2025-11-02},

journal = {Advanced Functional Materials},

abstract = {Polymer electrolytes (PEs) are attractive due to their lightweight, flexibility, facile processability, and intimate solid-solid contact with electrodes for solid-state lithium-metal batteries (LMBs). Unfortunately, their practical application is impeded by insufficient ionic conductivity and an unstable electrolyte/electrode interface. Herein, by integrating a butadiene sulfone-based deep-eutectic solvent with a fluorinated polymer matrix (PVDF-HFP), a deep eutectic polymer electrolyte (DEPE) is developed. It is demonstrated that the butadiene sulfone not only liberates lithium ions from the C-F dipoles in polymer chains, but also establishes a contact-ion-pair-dominated solvation structure, resulting in the DEPE with a high ionic conductivity of 2.1 x 10-4 S cm-1 at room-temperature and a lithium-ion transference number of 0.64. More importantly, the DEPE exhibits outstanding interface compatibility with both the lithium anode and high-voltage cathode. Benefiting from the weak adsorption of butadiene sulfone on lithium metal, a robust, LiF-rich solid electrolyte interface is formed at the anode. In addition, its higher HOMO energy level facilitates the formation of a uniform, -SOx-rich cathode electrolyte interface on the high-voltage cathode. As a result, a symmetrical Li||Li cell operates stably for over 1200 h, and full batteries of Li||NCM811 exhibit long-term cycling stability even at 4.5 V. This study proposes an effective strategy for designing high-performance PEs, paving the way for the development of high-voltage, long-life LMBs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Picosecond Stabilization of Transferred Charge Carriers at Plasmonic Metal-Molecule Interfaces},

author = {D Sandner and K Schulz and A Stefancu and J Costello and R Kienberger and E Cortes and H Iglev},

url = {\<Go to ISI\>://WOS:001605747500001},

doi = {10.1002/anie.202517934},

year  = {2025},

date = {2025-11-02},

journal = {Angewandte Chemie-International Edition},

abstract = {Plasmonic nanoparticles efficiently absorb light across a broad spectral range, enabling energy transfer to adjacent molecules or semiconductors for photocatalytic applications. However, the nature and timescale of charge carrier involvement in these transfer processes remain a subject of ongoing debate. In this study, we employ broad-band femtosecond time-resolved infrared spectroscopy (1100-3000 cm-1) as a sensitive probe of free charge carriers to investigate charge transfer dynamics in selected molecules adsorbed on silver nanoparticles. Charge transfer is observed exclusively under resonant excitation of the plasmon and in the presence of adsorbed molecules. Notably, the dynamics of the resulting infrared absorption vary significantly with probe frequency and molecular identity. By applying both Drude and Polaron models, we present compelling evidence that the transferred charge carriers undergo stabilization through solvation and polaron formation. As a consequence, the molecule-specific time constants for charge back-transfer extend well beyond the commonly assumed sub-picosecond regime, indicating a more complex relaxation landscape. Furthermore, the temporal evolution of light-induced changes in molecular IR modes closely parallels that of the free carrier signal, reinforcing the presence of strong charge carrier-adsorbate interactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Optoionics - Controlling ions with light☆},

author = {A Gouder and B V Lotsch},

url = {\<Go to ISI\>://WOS:001576659000001},

doi = {10.1016/j.ssi.2025.117018},

issn = {0167-2738},

year  = {2025},

date = {2025-11-01},

journal = {Solid State Ionics},

volume = {431},

abstract = {Optoionics has recently emerged at the intersection of optoelectronics and solid state ionics, triggered by fundamental work on light-induced ionic conductivity enhancement in methylammonium lead iodide (MAPI). This perspective traces the evolution of optoionics from early 20th century studies on photoionics to contemporary research, elucidating the semantic nuances and historical development of light-ion interactions. We follow the first observations such as copper photoionization and subsequent conceptual extensions such as molecular photoionics and photo-ionic cells, leading on to the current definition and understanding of optoionics. We then proceed to apply this understanding on light-ion interactions in carbon nitrides, distinguishing between intrinsic and extrinsic optoionic effects depending on whether one or more distinct phases are involved. This nuanced understanding is essential for the design of optoionic devices that exploit light-ion interactions to couple light harvesting and electrochemical energy storage. Finally, we provide an outlook on emerging optoionic devices at the intersection of energy conversion and storage and discuss smart circuit elements that integrate optoionic principles for advanced technological applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Probing All-Solid-State Batteries with Real-Time Synchrotron and Neutron Techniques},

author = {S Z Liang and Y P Sun and Y J Cheng and S V Roth and P M\"{u}ller-Buschbaum and L S Cao and J Peng and S Wang and X L Sun and C H Wang},

url = {\<Go to ISI\>://WOS:001603683200001},

doi = {10.1002/aenm.202504045},

issn = {1614-6832},

year  = {2025},

date = {2025-10-29},

journal = {Advanced Energy Materials},

abstract = {All-solid-state batteries (ASSBs) are emerging as a next-generation energy storage technology, offering enhanced safety and energy density compared to conventional lithium-ion batteries. However, critical challenges related to material design and interfacial stability hinder their practical deployment. Advanced synchrotron X-ray and neutron-based techniques have become indispensable for probing the structural, chemical, and morphological evolutions within ASSBs across multiple length scales and under realistic operating conditions. This review provides a comprehensive and critical overview of recent in situ and operando studies of ASSBs enabled by synchrotron and neutron sources. The discussion is organized by the key components and interfaces of ASSBs, highlighting how these techniques elucidate dynamic processes during battery operation. Fundamental principles of the characterization methods are introduced, along with perspectives on future directions. This work aims to guide the rational design of high-performance ASSBs by showcasing how cutting-edge characterization advances can address longstanding challenges.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation At Cu(111)},

author = {F Riccius and N Bergmann and H H Heenen and K Reuter},

url = {\<Go to ISI\>://WOS:001602811900001},

doi = {10.1002/advs.202513878},

year  = {2025},

date = {2025-10-27},

journal = {Advanced Science},

abstract = {Oxidizing transition metal surfaces are generally characterized by an increasing heterogeneity at simultaneous lowering of crystalline order. This complexity eludes present-day first-principles descriptions, with predictive-quality surface phase diagrams commonly derived from comparing the stability of a small number of ordered surface structural models that are motivated by partial experimental characterization or chemical intuition. Here the computational acceleration brought by machine-learned interatomic potentials is leveraged for a systematic sampling of the configurational phase space through replica exchange molecular dynamics. Thermodynamic averaging subsequently yields grand-canonical expectation values for observables like O coverage that account for the disorder and diversity of the sampled structures. Application to the initial oxidation of the Cu(111) surface reveals the (purely entropic) stabilization of sparse O adsorbates at the onset, a plethora of energetically essentially degenerate polymeric -O-Cu-O- ring and chain networks at higher O loading, as well as the presence of experimentally discussed minority species. The in silico surface phase diagram correspondingly shows marked differences to one based merely on established ordered surface reconstructions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Steering Pt Cluster Dimensionality via the Surface Oxidation State of CeO2(111) Thin Films},

author = {J Reich and M Soltanmohammadi and V Vonk and S Kaiser and U Heiz and A Stierle and F Esch and B J Lechner},

url = {\<Go to ISI\>://WOS:001598368800001},

doi = {10.1021/acscatal.5c05570},

issn = {2155-5435},

year  = {2025},

date = {2025-10-22},

journal = {Acs Catalysis},

abstract = {Ceria has recently regained attention in catalysis research, thanks to its ability to reversibly form and redisperse supported, catalytically active Pt clusters through control of its surface morphology and oxidation state. In the present article, we systematically and independently tune these parameters during CeO2(111) film synthesis to investigate their influence on the dimensionality (2D vs 3D) and sintering behavior of size-selected Pt20 clusters. We present recipes for atomically flat CeO2(111) islands and closed films with a thickness of up to 18 monolayers, grown on Rh(111), and characterize them by means of scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and low-energy electron diffraction (LEED). Remarkably, XRD and LEED reveal an epitaxially grown, crystalline, and relaxed closed film of a single domain, with cube-on-cube alignment. Bulk or exclusive surface reduction is achieved by ultra-high vacuum annealing or room temperature CH3OH dosing and annealing cycles, respectively. The methanol procedure forms oxygen vacancies only in the surface without reducing the deeper layers of the film or introducing roughening. From STM images, we extract detailed height distributions and coverages of Pt20 clusters and find that Ostwald ripening already sets in around 600 K on both, fully oxidized and surface-reduced ceria, without any indication for cluster diffusion and coalescence. XPS shows that atom detachment during sintering leads to the intermediate formation of Pt2+ species on oxidized ceria, in line with the redispersed single atoms at step edges observed in the literature. Strikingly, while the clusters appear similarly upon deposition on both supports, they show a distinct temperature-dependent dimensionality upon annealing: Exclusively 3D clusters form on the oxidized support, while most clusters on the reduced support adopt a flat, 2D geometry upon sintering, stabilized by O vacancies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Performance metrics for tensorial learning: prediction of Li4Ti5O12 nuclear magnetic resonance observables at experimental accuracy},

author = {A F Harper and S S K\"{o}cher and K Reuter and C Scheurer},

url = {\<Go to ISI\>://WOS:001582683500001},

doi = {10.1039/d5ta05090a},

issn = {2050-7488},

year  = {2025},

date = {2025-10-21},

journal = {Journal of Materials Chemistry A},

volume = {13},

number = {41},

pages = {35389-35399},

abstract = {Predicting observable quantities from first principles calculations is the next frontier within the field of machine learning (ML) for materials modelling. While ML models have shown success for the prediction of scalar properties such as energetics or band gaps, models and performance metrics for the learning of higher order tensor-based observables have not yet been formalized. ML models for experimental observables, including tensorial quantities, are essential for exploiting the full potential of the paradigm shift enabled by machine learned interatomic potentials by mapping the structure-property relationship in an equally efficient way. In this work, we establish performance metrics for accurately predicting the electric field gradient tensor (EFG) underlying nuclear magnetic resonance (NMR) spectroscopy. We further demonstrate the superiority of a tensorial learning approach that fully encodes the corresponding symmetries over a separate scalar learning of individual tensor-derived observables. To this end we establish an extensive EFG dataset representative of real experimental applications and develop performance metrics for model evaluation which directly focus on the targeted NMR observables. Finally, by leveraging the computational efficiency of the ML method employed, we predict quadrupolar observables for 1512 atom models of Li4Ti5O12, a high performance Li-ion battery anode material, which is capable of accurately distinguishing local atomic environments via their NMR observables. This workflow and dataset sets the standard for the next generation of tensorial based learning for spectroscopic observables.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Chiral Molecules Induce Enantiomorphic Lattice Helicity in Chiral 0D Tin Bromide Crystals},

author = {R Babu and H Y Xu and B Covelo and I P\'{e}rez-Juste and J E Heger and N Solhtalab and Z L Li and L F Zhong and X W Hu and F Deschler and P M\"{u}ller-Buschbaum and X Jiang and S G\'{o}mez-Gra\~{n}a and L Polavarapu},

url = {\<Go to ISI\>://WOS:001560736100001},

doi = {10.1002/anie.202510842},

year  = {2025},

date = {2025-10-20},

journal = {Angewandte Chemie-International Edition},

volume = {64},

number = {43},

abstract = {Chiral organic-inorganic hybrid metal halides have emerged as a promising class of materials for spin-controlled optical and optoelectronic effects and related applications. Chiral hybrid metal halides generally crystallize in non-helical space groups. Herein, we report the discovery of zero-dimensional (0D) chiral (R/S-MBA)2SnBr6 (MBA: methylbenzylammonium cation) single crystals with enantiomorphic lattice helicity. The S-enantiomer of the chiral molecule induces right-handed helicity with the P61 space group (right-handed, P-helix), while the R-enantiomer induces right-handed helicity with the P65 space group (left-handed, M-helix). The chiral molecules induce the helical twist of inorganic units in the lattice through N \& horbar;H\<middle dot\>\<middle dot\>\<middle dot\>Br and C \& horbar;H\<middle dot\>\<middle dot\>\<middle dot\>pi interactions. Density functional theory (DFT) calculations indicate that the strong electronic coupling between chiral molecules and SnBr6 2- subunits is responsible for the generation of chirality. The chiral crystals exhibit circular dicroism (CD) spectra with a high dissymmetry factor (g CD) of 3.5 x 10- 2 and no Cotton effect, maintaining the same CD sign throughout the spectrum. In addition, they exhibit broadband second harmonic generation (SHG) over a broad excitation range, with a g CP-SHG up to 0.44. Furthermore, we find that the alloying of Sn with Pb leads to a change in dimensionality from 0D to non-helical 1D structures. These crystals with helical lattices and interesting CD responses are expected to open new avenues for spin-controlled applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence},

author = {H Y Shen and N Bogo and C J Stein and M Head-Gordon},

url = {\<Go to ISI\>://WOS:001571614800001},

doi = {10.1021/acs.jctc.5c01029},

issn = {1549-9618},

year  = {2025},

date = {2025-10-14},

journal = {Journal of Chemical Theory and Computation},

volume = {21},

number = {19},

pages = {9525-9537},

abstract = {One approach to calculating electronic excited states treats both ground and excited states as single determinants, either by direct optimization or with the aid of constraints. In this work, we extend the theory of occupied-virtual orbitals for chemical valence (OVOCV) to analyze the orbital character of excitations computed in this way. An intermediate frozen state that is polarization-free is introduced to cleanly separate the primary excitation from the accompanying orbital relaxation of spectator orbitals. A variety of chemical examples are reported using the OVOCV excitation analysis on orbital-optimized density functional theory (OO-DFT) calculations, including charge-transfer excitations, core excitations and singly and doubly excited valence states. Orbital relaxation effects are typically collective, and can be as large as 4-5 eV (with roughly 0.1 e - promoted) in charge transfer states, and even larger in core excited states. OVOCV analysis differs from natural transition orbital (NTO) analysis; we show that direct use of NTOs can largely obscure the role of orbital relaxation in favor of the primary excitation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {A Kinetic Monte Carlo Model to Understand Limiting Regimes of Photocurrent and Interfacial Charge Transfer in Organic Semiconductor-Electrolyte Interfaces},

author = {S D Wang and M G\"{o}sswein and G Tullii and C Marzuoli and M R Antognazza and A Gagliardi},

url = {\<Go to ISI\>://WOS:001592409000001},

doi = {10.1002/admi.202500343},

issn = {2196-7350},

year  = {2025},

date = {2025-10-13},

journal = {Advanced Materials Interfaces},

abstract = {Organic semiconductor-electrolyte interfaces enable a wide range of applications, spanning photoelectrochemistry, energy conversion, and bioelectronics. Predictive modeling of the complex interplay among light-charge conversion, charge transport, and redox reaction kinetics is essential for advancing specific applications, but an in-depth understanding of the polymer/water interfaces (PWIs) under optical excitation remains incomplete. This work presents a multiphysics kinetic Monte Carlo simulation to quantitatively reproduce the photoelectrochemical behavior of a prototypical PWI between poly(3-hexylthiophene) (P3HT) and phosphate-buffered saline. The simulation model enables nanometer-scale resolution of space-charge regions and cross-interface electron-solute interactions. The study reveals that the electrochemical current can be limited by the transport of minority charge carriers in the organic electrode when light is absorbed from the opposite side of the PWI; moreover, it can be further limited by the inverted Marcus region in the P3HT/O-2 system. Overall, results demonstrate that Marcus-Gerischer theory is inadequate for describing the current-potential curves, necessitating the particle-based simulations with molecular Marcus theory. By bridging microscopic kinetics with device-level performance, this work deepens the mechanistic understanding of interfacial charge transfer and current flow across the PWI, providing valuable design principles for next-generation biohybrid devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Local crystallization inside the polymer electrolyte for lithium metal batteries observed by operando nanofocus WAXS},

author = {F C Apfelbeck and G E Wittmann and M P Le D\^{u} and L Y Y Cheng and Y X Liang and Y Y Yan and A Davydok and C Krywka and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001591043700035},

doi = {10.1038/s41467-025-64736-w},

year  = {2025},

date = {2025-10-08},

journal = {Nature Communications},

volume = {16},

number = {1},

abstract = {The development of next-generation lithium-based batteries is accompanied by the intention to suppress the formation of dendritic lithium on the electrode, and is dominated by the picture that dendrites start to grow at the electrodes. Shifting from liquid to solid-state electrolytes, a high transference number is a quantity that promises the restraint of such parasitic side reactions. In this study, nanofocus X-ray wide-angle scattering is used to detect possible lithium-based crystallites in the polymer-based electrolyte. We perform operando scanning nanofocus wide-angle X-ray scattering on a composite gel-type polymer consisting of poly(vinylidene fluoride-co-hexafluoropropylene) and the single-ion conducting polymer poly((trifluoromethane) sulfonimide lithium styrene) in a lithium symmetric cell. We observe the occurrence and kinetics of lithium carbonate crystallites inside the electrolyte over a depth of 16 mu m during three half-cycles. Furthermore, we prove the existence of lithium hydroxide crystallites near the lithium electrode and their absence in the bulk. Importantly, we identify the growth of pure metallic lithium inside the electrolyte as a sign of lithium dendrite growth happening inside the polymer-based electrolyte and not at the electrodes. Thus, nanofocus wide-angle X-ray scattering visualizes local structure changes such as dendrite formation inside the polymer-based electrolyte despite an unchanged electrochemical performance.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Emergence of Intrinsic One-Dimensional Excitons in Colloidal Bi13S18I2 Nanocrystals},

author = {M Lang and K Fykouras and M Doblinger and O Henrotte and P Muller-Buschbaum and E Cortes and J K Stolarczyk and L Leppert and Q A Akkerman},

url = {\<Go to ISI\>://WOS:001582705500001},

doi = {10.1021/acs.jpclett.5c02579},

issn = {1948-7185},

year  = {2025},

date = {2025-10-02},

journal = {Journal of Physical Chemistry Letters},

volume = {16},

number = {39},

pages = {10265-10272},

abstract = {We present a synthesis method for colloidal nanocrystals exhibiting a one-dimensional Peierls-like distortion in the form of size-tunable colloidal and monodisperse Bi13S18I2 nanorods. The Bi13S18I2 nanorods exhibit an absorption onset around 1.6 eV and an excitonic transition around 1.1 eV. First-principles calculations demonstrate that this intrinsic excitonic transition originates from one-dimensional excitons localized in the Bi2+ columns formed within the Bi13S18I2 lattice. In these columns, a Peierls-like distortion results in Bi2+ dimerization and the formation of a Peierls bandgap, which is intrinsic to Bi13S18I2. This work demonstrates an exciting approach to induce excitonic properties in semiconductors without relying on traditional quantum confinement strategies, as well as opportunities to explore the spontaneous inherent symmetry breaking in nanocrystals. The Bi13S18I2 nanorods also highlight the important role of colloidal chemistry in the discovery of complex materials and their optical properties and motivate further exploration of metal chalcohalide nanocrystals.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Kinetic Insights into Precursor-Assisted Soft Sphere Close Packing Revealed by In Situ GISAXS with Implications for Gas Sensing},

author = {G J Pan and W H Xie and S Z Liang and T Tian and S S Yin and L X Li and A Buyan-Arivjikh and J S Zhang and T Baier and Z J Xu and M Schwartzkopf and S K Vayalil and S V Roth and Y H Deng and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001584801300001},

doi = {10.1002/adfm.202505935},

issn = {1616-301X},

year  = {2025},

date = {2025-10-01},

journal = {Advanced Functional Materials},

abstract = {Packing of soft spheres, such as micelles, polymer-grafted particles, and microgels, enables the creation of diverse functional materials. Despite the importance of achieving precise structural control, understanding the kinetics of non-equilibrium packing in a large-scale deposition process remains challenging. This study investigates the kinetics of the precursor-assisted close packing of soft spheres using block copolymer micelles as the sphere model. Adding the inorganic precursor SnCl4 is crucial for achieving the close packing, which is versatile and provides a robust platform for tailoring mesoporous materials with tunable pore sizes. The kinetics of the close-packing process are explored by in situ grazing-incidence small-angle X-ray scattering measurements during slot-die coating. The soft crystallization process shows six distinct stages: dilute dispersion, concentrated dispersion, wet film, structuring wet film, gel film, and glassy film. The close packing develops first in the in-plane direction with rapid domain growth and then advances in the out-of-plane direction. Precursors in the interstitial voids play a key role by mitigating packing frustration and favoring face-centered cubic (FCC) ordering. The structure finally stabilizes into a well-ordered FCC structure with large domain sizes. The derived mesoporous SnO2 features semiconducting properties and enhanced pore connectivity, thus showing superior gas sensing performance toward ethanol.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Evaluating first-principles electron-phonon couplings: consistency across methods and implementations},

author = {K Merkel and M F X Dorfner and M Engel and G Kresse and F Ortmann},

url = {\<Go to ISI\>://WOS:001599552200001},

doi = {10.1088/2515-7639/ae0ef1},

year  = {2025},

date = {2025-10-01},

journal = {Journal of Physics-Materials},

volume = {8},

number = {4},

abstract = {Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational methods to calculate EPCs from first principles are essential, but their complexity has resulted in a variety of computational strategies, raising concerns about their mutual consistency. In this study, we provide a systematic benchmark of methods for EPC calculation by comparing two fundamentally different ab initio methodologies. We investigate Gaussian-type orbital methods based on the CP2K code and plane-wave-based projector-augmented-wave methods combined with maximally localized Wannier functions, as implemented in VASP and wannier90. In addition, we further distinguish between the derivative-of-Hamiltonian ( dH) and derivative-of-states ( d psi) approaches for obtaining EPC parameters. The comparison is conducted on a representative set of organic molecules, including pyrazine, pyridine, bithiophene, and quarterthiophene, varying significantly in size and flexibility. We find excellent agreement across implementations and basis sets when employing the same computational approach ( dH or d psi), demonstrating robust consistency between the numerical schemes. However, noticeable deviations occur when comparing the dH and d psi approaches within each code and for specific cases discussed in detail. Our findings emphasize the reliability of EPC computations using the dH method and caution against potential pitfalls associated with the d psi approach, providing guidance for future EPC calculations and model parameterizations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Real-time probing of the interplay between spinodal decomposition and crystallization during morphological evolution in printed organic solar cells},

author = {J S Zhang and L Xie and Z R Li and Y C Zhang and M B Faheem and G J Pan and A Buyan-Arivjikh and X Z Jiang and L X Li and M Schwartzkopf and B Sochor and S K Vayalil and Q Qiao and Z Y Ge and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001529811300001},

doi = {10.1016/j.nanoen.2025.111301},

issn = {2211-2855},

year  = {2025},

date = {2025-10-01},

journal = {Nano Energy},

volume = {143},

abstract = {The performance of organic solar cells (OSCs) strongly depends on the phase separation and crystalline properties within the active layer. However, the lack of deep understanding of morphological evolution, particularly regarding spinodal decomposition and crystallization mechanisms, presents substantial challenges in achieving precise morphological control. In this work, we systematically investigate the film formation of PBDB-TF-TTz: BTP-4F-24 blends during slot-die coating while comparing o-xylene and chlorobenzene (CB) as solvents to create distinct polymer/solvent/non-solvent systems. The complex interplay between the spinodal decomposition and crystallization processes is elucidated through complementary in situ grazing incidence small-angle Xray scattering (GISAXS) and in situ grazing incidence wide-angle X-ray scattering (GIWAXS) together with the calculation of spinodal curves. Our findings indicate that CB-processed active layers generate larger initial clusters, promoting domain coarsening while suppressing crystallization. In contrast, o-xylene-processed films exhibit optimized phase separation, larger crystallites, and face-on molecular orientations, enhancing charge transport. Additionally, polymer-dominated thermodynamic and kinetic evolution plays a critical role in shaping out the final morphology. Consequently, OSCs fabricated with o-xylene achieve higher power conversion efficiency than those processed with CB. These insights enrich the understanding of morphological evolution and provide valuable guidelines for morphology optimization.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Interface second harmonic generation enhancement in bulk WS2/MoS2 hetero-bilayer van der Waals nanoantennas},

author = {A Tognazzi and P Franceschini and J Biechteler and E Ba\`{u} and A C Cino and A Tittl and C De Angelis and L Sortino},

url = {\<Go to ISI\>://WOS:001582379800002},

doi = {10.1038/s41377-025-01983-y},

issn = {2095-5545},

year  = {2025},

date = {2025-09-29},

journal = {Light-Science \& Applications},

volume = {14},

number = {1},

abstract = {Layered van der Waals (vdW) materials have emerged as a promising platform for nanophotonics due to large refractive indexes and giant optical anisotropy. Unlike conventional dielectrics and semiconductors, the absence of covalent bonds between layers allows for novel degrees of freedom in designing optically resonant nanophotonic structures down to the atomic scale: from the precise stacking of vertical heterostructures to controlling the twist angle between crystallographic axes. Specifically, although monolayers of transition metal dichalcogenides exhibit giant second-order nonlinear responses, their bulk counterparts with 2H stacking possess zero second-order nonlinearity. In this work, we investigate second harmonic generation (SHG) arising from the interface of WS2/MoS2 hetero-bilayer thin films with an additional SHG enhancement in nanostructured optical antennas, mediated by both the excitonic resonances and the anapole-driven field enhancement. When both conditions are met, we observe up to 102 SHG signal enhancement, compared to unstructured bilayers, with SHG conversion efficiency reaching approximate to 10-7. Our results highlights vdW materials as a platform for designing unique multilayer optical nanostructures and metamaterial, paving the way for advanced applications in nanophotonics and nonlinear optics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Machine learning accelerates Raman computations from molecular dynamics for materials science},

author = {D A Egger and M Grumet and T Bucko},

url = {\<Go to ISI\>://WOS:001588042700001},

doi = {10.1063/5.0287358},

issn = {0021-9606},

year  = {2025},

date = {2025-09-28},

journal = {Journal of Chemical Physics},

volume = {163},

number = {12},

abstract = {Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the microscopic effects underlying Raman activity in these systems. These calculations are often performed using the canonical harmonic approximation, which cannot capture certain thermal changes in the Raman response. Anharmonic vibrational effects were recently found to play crucial roles in several materials, which motivates theoretical treatments of the Raman effect beyond harmonic phonons. While Raman spectroscopy from molecular dynamics (MD-Raman) is a well-established approach that includes anharmonic vibrations and further relevant thermal effects, MD-Raman computations were long considered to be computationally too expensive for practical materials computations. In this perspective article, we highlight that recent advances in the context of machine learning have now dramatically accelerated the involved computational tasks without sacrificing accuracy or predictive power. These recent developments highlight the increasing importance of MD-Raman and related methods as versatile tools for theoretical prediction and characterization of molecules and materials. (c) 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Adsorption Dynamics and Electric Double Layer Properties at Pt(100) Electrodes},

author = {H T Yu and R Sechi and Q D Liao and M S Nissen and A Bhowmik and E L Gubanova and K T Song and H A Hansen and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001581808300001},

doi = {10.1002/admi.202500680},

issn = {2196-7350},

year  = {2025},

date = {2025-09-26},

journal = {Advanced Materials Interfaces},

abstract = {The electrode-electrolyte interface governs many functional properties and processes, such as reaction rates, efficiency, and selectivity in electrochemical systems, with its structure and physicochemical phenomena being crucial for optimizing energy conversion and storage technologies. Platinum (Pt) is a state-of-the-art catalyst for numerous electrocatalytic reactions. While Pt(111) is extensively studied, atomic-level insights into interfacial properties of another basic surface, Pt(100), remain unresolved. Here, experimental techniques and first-principles calculations are utilized to investigate adsorption behavior and adsorbate coverage at varying potentials as well as interfacial entropy in acidic media. The results reveal four voltammetric peak features: below peak I, hydrogen is the predominant adsorbate; between peak II and peak III, a mixed adsorption region with 22% hydroxide and 44% hydrogen forms, while at higher potentials, hydroxide coverage increases. The double-layer structure is also explored, finding sensitivity of the double-layer capacitance to electrode surface structure. For the first time, by combining in situ laser-induced current transient and Raman spectroscopy, two potential values of maximum entropy are identified, indicating enhanced disorder and facilitated charge transfer, supported by disruption of the hydrogen-bond network due to increased dangling bonds. These insights guide the rational design of efficient electrode-electrolyte interfaces in Pt-based nanostructured materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}