Publications

@article{nokey,

title = {Light-driven olefin epoxidation via poly(Triazine Imide): A route towards sustainable epoxide production},

author = {G A Diab and G P De Sanctis and R M Ferreira and B G Jos\'{e} and K K\"{u}ster and J Sinisi and I R S Menezes and K Krambrock and I L Moudrakovski and V Duppel and B Kumru and I F Teixeira},

url = {\<Go to ISI\>://WOS:001756967700001},

doi = {10.1016/j.apcatb.2026.126839},

issn = {0926-3373},

year  = {2026},

date = {2026-10-05},

journal = {Applied Catalysis B-Environment and Energy},

volume = {394},

abstract = {The selective and sustainable synthesis of epoxides remains a critical challenge in chemical industry, as conventional oxidation routes often rely on transition metals, hazardous oxidants, and energy-intensive conditions, resulting in poor atom economy and limited sustainability. Herein, we report a transition-metal-free photo-catalyst system capable of promoting olefin epoxidation under mild conditions. Poly(triazine imide) (PTI), a highly crystalline carbon nitride, achieves near-quantitative styrene conversion with good selectivity toward styrene oxide under visible-light irradiation, using molecular oxygen (O2) as the sole oxidant and without the need for stoichiometric oxidants, chemical additives and harsh conditions typical of traditional protocols. A comprehensive structural and optoelectronical characterization was performed to correlate catalytic performance with the intrinsic properties of the material. Furthermore, mechanistic investigations were conducted to identify the key reactive species involved in the reaction. In situ EPR spin-trapping experiments reveal the cooperative involvement of photogenerated charge carriers and radical superoxide (O2 center dot-), driving the selective epoxidation process and singlet oxygen as the responsible for the byproducts. Overall, these findings highlight PTI as an efficient metal-free photocatalyst for O2-driven olefin epoxidation and demonstrate the potential of crystalline poly(triazine imide) materials as promising platforms for sustainable oxidation processes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electrochemical Evaluation of Constant Voltage Activation Strategies for PEM Fuel Cells: Advantages of Low-Voltage Break-In},

author = {P Hafner and E Avellone and F Haimerl and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001762160500001},

doi = {10.1155/er/3236344},

issn = {0363-907X},

year  = {2026},

date = {2026-05-12},

journal = {International Journal of Energy Research},

volume = {2026},

number = {1},

abstract = {Proton exchange membrane (PEM) fuel cells are a promising alternative to combustion engines due to their high efficiency and low greenhouse gas emissions. However, the mass production of fuel cells is costly. One reason for the high production costs is the time and hydrogen-consuming break-in (activation). Developing a fast and gentle break-in procedure requires understanding the physical and electrochemical mechanisms triggered by different break-in methods. This study represents the first step in this direction, revealing the physical and electrochemical processes triggered by three different voltage levels: 0.2, 0.6, and 0.9 V. Polarization curves and electrochemical impedance spectroscopy (EIS) measurements were employed to elucidate the physical and electrochemical processes associated with the break-in at various voltage levels. The most promising results were obtained at 0.2 V. The detected performance increase was 9.0% +/- 1.8% at 1 A cm-2 current density compared to a performance increase of 6.2% +/- 1.2% at 0.6 V. In addition, the constant voltage break-in at 0.2 V was observed to achieve comparable performance improvements to a standard voltage cycling break-in. Membrane hydration and washing out impurities are the most relevant processes leading to the highest performance improvement at the low voltage level. While relative humidity (RH) impacts the results, no impact has been observed by intermediate characterization steps. Understanding the advantages of a low voltage level helps to develop an optimal break-in, which saves time and hydrogen, and paves the way for accelerated industrialization of PEM fuel cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Modulation of Single-Molecule Emission at Hexagonal Boron Nitride Surfaces},

author = {D Orekhova and R Wang and Z Yu and J Hartmann and T Schroder and N Kolbl and K Watanabe and T Taniguchi and P Tinnefeld and S Caneva},

url = {\<Go to ISI\>://WOS:001762953400001},

doi = {10.1021/acs.nanolett.5c05814},

issn = {1530-6984},

year  = {2026},

date = {2026-05-11},

journal = {Nano Letters},

abstract = {Hexagonal boron nitride (hBN) is gaining increasing attention in the field of biomolecule characterization due to its compatibility with single-molecule fluorescence imaging and real-time tracking. Embedding fluorescent molecules within hBN layers offers potential for molecular-resolution sensing devices, since these probes are highly sensitive to their surroundings. Yet, the effect of hBN surfaces on the fluorophore properties remains largely unexplored. Here, we monitor the photophysical properties of ATTO647N-ssDNA on hBN surfaces and elucidate the effects of the environment and substrate. We demonstrate that the presence of hBN increases the photobleaching time and changes intermittency dynamics. By combining van der Waals stacking and FDTD simulations, we subsequently engineer hBN optical cavities to modulate the emission from individual molecules, showing that the brightness can be tuned by a factor of 4. Our findings shed light on light-matter interactions in hybrid nanostructures, which can enable single-molecule imaging and biosensing at high spatial and temporal resolution.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {MonicaMD: Molecules and Internal Cluster Analysis of Molecular Dynamics Simulations},

author = {F L Pointner and S Reiter and B P Fingerhut and R De Vivie-Riedle},

url = {\<Go to ISI\>://WOS:001759286300001},

doi = {10.1021/acs.jcim.6c00502},

issn = {1549-9596},

year  = {2026},

date = {2026-05-07},

journal = {Journal of Chemical Information and Modeling},

abstract = {Molecular dynamics (MD) simulations are a widely applied tool to investigate systems of varying complexity, from isolated molecules to biomolecules consisting of many thousands of atoms. Extracting mechanistic insights from the high-dimensional data sets frequently presents a challenge. Here, we introduce the publicly available MOlecules aNd Internal Cluster Analysis of Molecular Dynamics simulations (MonicaMD) program package, a versatile and efficient tool that targets the analysis of molecules and molecular clusters in atomistic classical and semiclassical trajectories. MonicaMD provides modular access to structural information, with a focus on internal and collective variables. A further key functionality is the extraction of electrostatic information. MonicaMD offers a user-friendly workflow including dimensionality reduction, automatic feature-space generation, and a templating functionality for generated grids in order to be readily used in conjunction with quantum chemical software and machine learning frameworks. The functionality of MonicaMD offers the user a convenient and efficient bridge between classical MD and higher-accuracy quantum mechanics simulations. This synergy enabled by MonicaMD is demonstrated by the investigation of conformational analysis in a protein-ligand complex, structural and electrostatic effects of DNA intercalation, and the excited-state isomerization of a photoswitch. Additional examples include reactive coordinates of a transition-metal-catalyzed C-N coupling reaction and of the light-initiated generation of free diazoalkane, as well as an analysis of chlorophyll binding sites in a photosynthetic complex.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Erasing dielectric breakdown artifacts to machine-learn charged Pt-water interfaces},

author = {N Bergmann and K Reuter and N G H\"{o}rmann},

url = {\<Go to ISI\>://WOS:001755825600001},

doi = {10.1063/5.0323247},

issn = {0021-9606},

year  = {2026},

date = {2026-05-04},

journal = {Journal of Chemical Physics},

volume = {164},

number = {17},

abstract = {The recently introduced "response analysis in z-orientation" (RAZOR) model utilizes perturbation theory to machine learn the energy and force response to applied bias charges in atomistic simulations of electrified interfaces. While we have shown that RAZOR successfully reproduces ab initio results for adsorbates on metallic surfaces in an implicit solvent environment, real electrochemical applications require the inclusion of at least a few explicit H2O layers of the electrolyte. Here, we benchmark RAZOR's performance in the description of the Pt(111)-H2O interface. We show that RAZOR can reliably reproduce ab initio molecular dynamics findings for bias-induced changes in H2O density and orientation profiles, as well as changes in the potential. To do so, a specific training procedure needs to be applied, which avoids the erroneous learning of artifacts from the dielectric breakdown of interfacial water and the accompanying charge transfer into the H2O layers. Ultimately, we are confident that RAZOR can provide quantitative predictions in a +/- 20 mu C cm(-2) window around the neutral-charged cell, which is sufficient for many pressing electrochemical questions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {A detailed comparison of ΔSCF methods with the constraint-based orbital-optimized excited state method},

author = {Y Lemke and J Kussmann and C Ochsenfeld},

url = {https://doi.org/10.1038/s42004-026-02003-9},

doi = {10.1038/s42004-026-02003-9},

issn = {2399-3669},

year  = {2026},

date = {2026-04-22},

journal = {Communications Chemistry},

volume = {9},

number = {1},

pages = {162},

abstract = {Orbital-optimized methods to variationally determine electronically excited states are becoming increasingly popular for overcoming some of the well-known shortcomings of linear-response theories. In this work we compare established ΔSCF methods with the recently proposed constraint-based orbital-optimized excited states method (COOX). In order to be able to accurately analyze the differences between both approaches, we apply the COOX method to specific orbital rotations, as defined in ΔSCF, to propose a ΔCOOX method. The main differences between these methods, as well as their performance regarding accuracy and stability, are discussed in detail. We present results for a variety of molecular systems including valence-, core-, Rydberg-, double-, and charge-transfer excitations obtained with both methods. The analysis provided in this work clearly shows that the COOX approach is superior to established ΔSCF methods in many instances, in particular regarding the overall stability for variational excited state calculations, while providing results of comparable quality.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Synthetic Surface Design of Transparent Electrodes for Enhanced Molecular Contact in Perovskite Solar Cells},

author = {R Hooijer and S Kim and S Klenk and H Zhu and C Yilmaz and Y Yalcinkaya and D Im and A S Backeberg and J Huang and M Bouraoui and A Buyruk and E Ugur and C Maheu and A Hartschuh and F Laquai and L Schmidt‐Mende and G S Duesberg and S Lee and E Aydin},

url = {\<Go to ISI\>://WOS:001742244200001},

doi = {10.1002/aenm.70962},

issn = {1614-6832},

year  = {2026},

date = {2026-04-16},

journal = {Advanced Energy Materials},

abstract = {Self-assembled molecules (SAMs) as a molecular charge selective contact and interface with metal oxides are the new benchmark in p-i-n devices. Yet, transparent electrode (i.e., ITO) surface preparation is often performed with established protocols that do not exploit the full potential of self-assembly. We introduce a simple, solution-based ITO surface treatment strategy that enables improved contact formation by simultaneously tuning surface chemistry, conductivity and homogeneity. Contrary to the prevailing assumption that maximizing surface hydroxylation is the key for phosphonic-acid-based SAMs, we show that synthetic design with moderate hydroxyl and hydroxide content yields more uniform and electronically favourable interfaces for SAM anchoring. Electronically, the resulting contacts enable enhanced charge extraction, while offering improved layer homogeneity and operational stability. The treated interfaces further demonstrate improved resilience under extreme thermal cycling between -80 degrees C and 80 degrees C, relevant for low-earth-orbit (LEO) space operation. Importantly, we demonstrated the broad applicability of our approach across various materials, fabrication environments, and device structures, including single junction and tandem solar cells. These findings establish surface preparation as a design parameter on par with molecular engineering for robust perovskite optoelectronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Disentangling Vibronic Coupling and Conformational Disorder in Flexible NDI-T2 Donor-Acceptor Co-Oligomers},

author = {M F X Dorfner and A Kumar and E Thyrhaug and R Matsidik and M Sommer and J Hauer and F Ortmann},

url = {\<Go to ISI\>://WOS:001741534400001},

doi = {10.1002/adom.202503727},

issn = {2195-1071},

year  = {2026},

date = {2026-04-16},

journal = {Advanced Optical Materials},

abstract = {The unusually broad and intense visible (Vis) absorption band observed in naphthalenediimide-bithiophene (NDI-T2) co-polymers reflects complex electronic and vibronic interactions between donor and acceptor units. While the charge-transfer character arising from electronic coupling across the moieties likely contributes to the red-shifted absorption, the pronounced spectral broadness may also originate from strong coupling to vibrations or from conformational diversity within the polymer. Distinguishing the relative roles of these effects-electronic, vibronic, and environmental-requires a quantitative theory that can treat multiple electronic and excitonic states and their coupling to many vibrational modes without resorting to simplified models. Here, we address this challenge by focusing on well-defined NDI-T2 co-oligomers and employing a first-principles-parameterized linear vibronic coupling model combined with a matrix product state (MPS) approach, which allows us to treat dozens of excitons and strongly coupled vibrational modes in full quantum detail. This enables a direct, quantitative link between molecular geometry, vibrational structure, and the experimentally observed ultraviolet-visible (UV-vis) absorption and fluorescence anisotropy spectra, going beyond the capabilities of standard excited-state modeling approaches and providing a microscopic framework for understanding optical line shapes in flexible donor-acceptor materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tuning Optoelectronic Properties in Isoreticular Three-Dimensional Fully Conjugated Covalent Organic Frameworks},

author = {I Munoz-Alonso and S Reuter and T H Xue and D Bessinger and R Guntermann and D D Medina and T Bein},

url = {\<Go to ISI\>://WOS:001730239900001},

doi = {10.1021/acs.chemmater.5c03344},

issn = {0897-4756},

year  = {2026},

date = {2026-04-14},

journal = {Chemistry of Materials},

volume = {38},

number = {7},

pages = {3536-3544},

abstract = {The emerging class of fully conjugated three-dimensional (3D) covalent organic frameworks (COFs) has attracted significant attention as a promising family of organic semiconductor materials. These materials possess a remarkable ability for pi-electronic delocalization due to extended pi-conjugation throughout the entire framework. Here, we report the synthesis of a phenyl-extended cyclooctatetrathiophene (COTh) core functionalized with amino groups. This functionalization represents a significant step forward in the development of this materials class, as amino groups offer great versatility for forming imine bonds with a variety of well-established linkers in traditional 2D COFs-such as thieno[3,2-b]thiophene-2,5-dicarboxaldehyde (TT) and benzo[1,2-b:4,5-b ']dithiophene-2,6-dicarboxaldehyde (BDT)-but have not yet been explored in 3D COFs. By employing modulator agents during the polycondensation step, highly crystalline frameworks were obtained. The porosity and intrinsic structural properties of the resulting thiophene-based, fully conjugated 3D COFs were verified by nitrogen adsorption, confirming the successful translation of the initial design into the final architectures. Furthermore, this study expands the scope to optoelectronic characterization, demonstrating the ability to precisely tune the optical bandgap within a range of +/- 0.19 eV and to modulate the redox behavior within the overall framework. Together, these advances highlight a robust strategy for engineering next-generation 3D COFs with programmable structure-property relationships.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {DNA-Based Exciton Collider to Monitor Exciton Diffusion and Annihilation},

author = {T Schr\"{o}der and P Wutz and J M Lupton and P Tinnefeld and J Vogelsang},

url = {\<Go to ISI\>://WOS:001755724800019},

doi = {10.1002/sstr.202500889},

year  = {2026},

date = {2026-04-13},

journal = {Small Structures},

volume = {7},

number = {4},

abstract = {DNA-based nanoscale architectures provide an attractive bottom-up alternative to lithographic approaches for photonic device fabrication, offering molecular precision, intrinsic scalability, and biocompatibility. Here, we exploit these advantages to construct one-dimensional photonic wires using DNA origami with up to nine precisely positioned organic dyes. Excitons are injected at both ends by fluorescence resonance energy transfer (FRET) and diffuse along the wire, where their mutual encounters enhance single-photon emission through singlet-singlet annihilation. Using picosecond time-resolved photon antibunching (psTRAB) and simulations, we directly infer exciton dynamics on the level of single structures, reaching a quantitative understanding when taking into account spectral crosstalk arising from direct acceptor excitation as well as the underlying donor photophysics. We also identify a photostabilization mechanism driven by diffusive separation of excitons. Our results establish a design framework for DNA-based excitonic elements and highlight the potential of DNA nanotechnology for nanoscale photonic structures.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Synthesis, Magnetic Properties, and Luminescence-Assisted Structure Verification of Transition Metal and Rare-Earth Imidonitridophosphates},

author = {M Zipkat and R M Pritzl and D Werhahn and A Koldemir and K Witthaut and F Dr\"{o}tboom and M M Pointner and L Glas and A T Pritzl and T Block and S D Klo\ss and R P\"{o}ttgen and C Hoch and M Suta and W Schnick},

url = {https://doi.org/10.1021/acs.inorgchem.6c00670},

doi = {10.1021/acs.inorgchem.6c00670},

issn = {0020-1669},

year  = {2026},

date = {2026-04-13},

journal = {Inorganic Chemistry},

volume = {65},

number = {14},

pages = {8104-8117},

abstract = {This study reports the synthesis of two rare-earth imidonitridophosphates and a series of 3d transition metal imidonitridophosphates (MIIIH3P6N12 with M = V, Cr, Eu, Lu, and MIIH4P6N12 with M = Mn, Fe, Co, Ni) by high-pressure metathesis. The crystal structures were elucidated by a combination of single-crystal and powder X-ray diffraction, elemental analysis, and vibrational spectroscopy. All compounds crystallize in the orthorhombic crystal system (transition metal imidonitridophosphates: Cmce, EuH3P6N12: Pna21, LuH3P6N12: Pbam) and feature a layered anionic network composed of vertex-sharing [PN4] tetrahedra. Magnetic measurements indicated that Mn, Fe, Co, and Ni are in the oxidation state + II, while V, Cr, Eu, and Lu are in the oxidation state + III. Furthermore, the measurements revealed paramagnetic behavior for all compounds except LuH3P6N12 and indications of antiferromagnetic ordering at low temperatures for NiH4P6N12 and CrH3P6N12. The oxidation states of Fe and Eu were further confirmed by M\"{o}ssbauer spectroscopic measurements. As LuH3P6N12 does not exhibit paramagnetic behavior, additional NMR spectroscopic measurements were conducted. Furthermore, luminescence measurements provided information that supported the structural characterization and gave insights into the ligand field strength of the coordination sphere of the metal atoms in the considered imidonitridophosphates, indicating that the [PN4] units show weakened coordination behavior.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Finite-Temperature Evolution of Frenkel Defects in Hybrid Perovskites: Healing and Lead-Methylammonium Antisite Pairs},

author = {J P Schone and S Argiolas and A Gagliardi and G A Siddiqui and A Filippetti and A Mattoni},

url = {\<Go to ISI\>://WOS:001736565800001},

doi = {10.1021/acsami.6c02743},

issn = {1944-8244},

year  = {2026},

date = {2026-04-09},

journal = {Acs Applied Materials \& Interfaces},

abstract = {Hybrid halide perovskites exhibit remarkable defect tolerance, yet the microscopic origin of this resilience and its limits remain debated. In this work, we employ a combined approach of finite-temperature molecular dynamics and enhanced-sampling metadynamics to investigate the atomistic formation and evolution of Frenkel defects in the prototypical MAPbI3 lattice. By inducing local perturbations in the stoichiometric crystal, we reconstruct the free-energy profiles and mechanistic pathways for the formation and evolution of defects for all three constituent species. Our results reveal a fundamental difference in the material's defect physics. For the monovalent species (iodine and methylammonium), the soft lattice facilitates rapid self-healing via concerted exchange and direct recombination, effectively suppressing the accumulation of isolated defects. Conversely, for the lead sublattice, the initial perturbation triggers an irreversible structural relaxation into a stable double antisite complex (Pb MA + MA Pb), which acts as a deep thermodynamic trap. Large-scale simulations confirm these findings, demonstrating that mobile monovalent defects have a larger interaction range and tend to spontaneously recombine due to short-range instability; while the less mobile lead-based antisites persist as the most energetically favorable separated defect state. These findings provide a mechanistic rationale for the intrinsic self-healing capability of the hybrid framework while identifying the pairs of lead-molecule antisites as the critical bottleneck for long-term electronic stability.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Multiscale Microscopy via Automation: Dual Magnification Environmental Scanning Electron Microscopy Imaging by Frame Alternation},

author = {M Vuijk and J Zeininger and L Sandoval-Diaz and G Rupprechter and B R Cuenya and K Reuter and T Lunkenbein and C Scheurer},

url = {\<Go to ISI\>://WOS:001735220100001},

doi = {10.1002/admt.202600009},

issn = {2365-709X},

year  = {2026},

date = {2026-04-08},

journal = {Advanced Materials Technologies},

abstract = {In environmental scanning electron microscopy (ESEM) experiments, the acquisition parameters are generally kept constant throughout the collection of a data set. This limits data collection to one data set at a time, and frequent human interaction is required to maintain the image quality. Here, we use a custom-designed automation interface to minimize such supervision and allow for the collection of multiple interlaced data sets simultaneously. The oscillatory modes of an example catalytic system (hydrogen oxidation over Co foil) were employed as a tunable spatiotemporal test case. Using our automation interface, we can implement more advanced acquisition programs into the microscope that allow dual magnification imaging - effectively bridging reaction monitoring between different length scales. By using automation to change the settings of the acquisition after each frame, we are able to capture alternating magnifications of the same process and sample location. Both a low magnification overview of the mesoscopic surface dynamics and a high magnification field of view of the ongoing structural changes of a selected surface motif were acquired. Using such truly correlative data captured with the dual magnification method, cross-scale correlations about catalytic systems including temporal phase information can be established.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Degradation Mechanisms Associated with Electron-Blocking Layers in Inverted Perovskite Solar Cells},

author = {X Z Jiang and J Zeng and K Sun and S A Wegener and Z R Li and G J Pan and S K Vayalil and M Schwartzkopf and B M Xu and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001734102600001},

doi = {10.1002/advs.75170},

year  = {2026},

date = {2026-04-07},

journal = {Advanced Science},

abstract = {The operational stability, especially under thermal cycling conditions, of perovskite solar cells (PSCs) based on different electron-blocking layers (EBLs) is still missing. Here, we investigate the device performance of PSCs based on representative EBLs of NiOx, PTAA, and 2PACz as well as the degradation mechanism using operando grazing incidence wide-angle X-ray (GIWAXS) measurements. 2PACz-based devices achieve an impressive PCE of 25.74% (certified 25.34%), which is significantly higher than 23.35% for NiOx-based and 24.57% for PTAA-based PSCs, attributed to the reduced trap density, prolonged charge carrier lifetime, and suppressed non-radiative recombination. In addition, the 2PACz-based devices exhibit excellent stability under light soaking (\>1500 h of T90 lifetime) and rapid solar-thermal cycling conditions (no PCE degradation). Operando GIWAXS demonstrates that this stability originates from a relatively lower lattice distortion at both the buried side and the surface side of the perovskite layer of the 2PACz-based device under the temperature variation during solar-thermal cycling conditions. This work provides experimental evidence for the rational selection of EBL materials and highlights the interface regulation for constructing highly stable perovskite devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Carrier-envelope phase control of ultrafast photocurrents in layered MoS2},

author = {J Schmuck and B Sinz and N Pettinger and S Zherebtsov and A W Holleitner},

url = {\<Go to ISI\>://WOS:001740003100017},

doi = {10.1364/oe.584526},

issn = {1094-4087},

year  = {2026},

date = {2026-04-06},

journal = {Optics Express},

volume = {34},

number = {7},

pages = {13315-13322},

abstract = {We demonstrate carrier-envelope-phase (CEP)-controlled photocur rents in mono-, bi-, and tri-layer MoS2 driven by few-cycle laser pulses. The photocur rent in the two-terminal devices scales quadratically with the field amplitude, indicating perturbative carrier dynamics in the weak-field regime distinct from strong-field tunnelling. Our results extend light-field-sensitive current control from bulk dielectrics, semiconductors, and graphene to two-dimensional transition-metal dichalcogenides, highlighting their potential for electric-field sensitive optoelectronics. (c) 2026 Optica Publishing Group under the terms of the Optica Open Access Publishing Agreement},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electron-Beam Cross-Linked Ligands Enable Highly Stable and Freestanding Perovskite Nanocrystal Films},

author = {U Leo and M A Gruber and N A Henke and V Reisner and S B Kalkan and M F Lichtenegger and B Nickel and A S Urban},

url = {\<Go to ISI\>://WOS:001721357600001},

doi = {10.1021/acs.jpclett.6c00410},

issn = {1948-7185},

year  = {2026},

date = {2026-04-02},

journal = {Journal of Physical Chemistry Letters},

volume = {17},

number = {13},

pages = {3836-3842},

abstract = {Lead halide perovskite nanocrystals (PNCs) exhibit outstanding optical and electronic properties for next-generation optoelectronics; however, their instability under ambient conditions severely hinders their practical implementation. Here, we demonstrate a versatile ligand cross-linking approach via electron-beam irradiation that effectively enhances nanocrystal stability without compromising their exceptional optical properties. Electron-beam exposure induces cross-linking reactions within the native oleylamine and oleic acid ligand shell, forming a robust, interconnected organic network that substantially increases hydrophobicity, long-term ambient stability, and resistance to various solvents. Unlike polymer or micelle encapsulation strategies, our cross-linking method preserves the structural integrity of the PNC layer and its optical properties without introducing additional layers or barriers that could impede charge transport. We further exploit this technique to create unprecedented heterostructures, achieving dual-emission spectra without ion exchange. Additionally, we present a novel method for producing mechanically stable, freestanding PNC films, which significantly simplifies device fabrication. These findings open up new avenues for integrating highly stable perovskite nanocrystal layers into commercial-scale photovoltaic and optoelectronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Band Gap Tuneability in Antiperovskite-Based Nitrides AE3PnN and Imides AE5Pn2(NH)2 (AE = Ca, Sr; Pn = As, Sb, Bi)},

author = {T G Chau and F Wolf and D Han and Saloni and T D Boyko and S S Rudel and T Bein and H Ebert and A Moewes and W Schnick},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.1423389},

doi = {https://doi.org/10.1002/ange.1423389},

issn = {0044-8249},

year  = {2026},

date = {2026-04-01},

journal = {Angewandte Chemie},

volume = {138},

number = {20},

pages = {e1423389},

abstract = {ABSTRACT Inorganic antiperovskites with the formula X3AN (X = Ba, Sr, Ca, Mg; A = As, Sb) have recently been reported to exhibit excellent optoelectronic properties including small carrier effective masses, suitable direct bandgaps, high optical absorption coefficients as well as allowed optical transitions at the band edges. Using the ammonothermal method, we have synthesized the imide antiperovskites AE5Pn2(NH)2 (AE = Ca, Sr; Pn = As, Sb, Bi). The crystal structures of AE5Pn2(NH)2 were solved and refined in the orthorhombic space group Pbam by single-crystal x-ray diffraction (scXRD), and further confirmed using powder X-ray diffraction (pXRD) and Raman spectroscopy. Depending on the ion size ratio between AE2+ and Pn3\textendash, different degrees of octahedral tilting can be observed. Soft X-ray spectroscopy was used to study the band gap and electronic structure, and revealed the presence of oxygen impurities. The AE5Pn2(NH)2 compounds can further react to form the ternary antiperovskites AE3PnN. Density functional theory calculations reveal favorable transport and optical properties. Narrow direct band gaps in the range of 0.87\textendash1.76 eV could be verified experimentally, making AE5Pn2(NH)2 not only suitable as precursor materials for the corresponding AE3PnN antiperovskites, but also as promising candidates for solar cell absorber materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Band Gap Tuneability in Antiperovskite-Based Nitrides AE3PnN and Imides AE5Pn2(NH)2 (AE = Ca, Sr; Pn = As, Sb, Bi)},

author = {T G Chau and F Wolf and D Han and Saloni and T D Boyko and S S Rudel and T Bein and H Ebert and A Moewes and W Schnick},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.1423389},

doi = {https://doi.org/10.1002/anie.1423389},

issn = {1433-7851},

year  = {2026},

date = {2026-04-01},

journal = {Angewandte Chemie International Edition},

volume = {65},

number = {20},

pages = {e1423389},

abstract = {ABSTRACT Inorganic antiperovskites with the formula X3AN (X = Ba, Sr, Ca, Mg; A = As, Sb) have recently been reported to exhibit excellent optoelectronic properties including small carrier effective masses, suitable direct bandgaps, high optical absorption coefficients as well as allowed optical transitions at the band edges. Using the ammonothermal method, we have synthesized the imide antiperovskites AE5Pn2(NH)2 (AE = Ca, Sr; Pn = As, Sb, Bi). The crystal structures of AE5Pn2(NH)2 were solved and refined in the orthorhombic space group Pbam by single-crystal x-ray diffraction (scXRD), and further confirmed using powder X-ray diffraction (pXRD) and Raman spectroscopy. Depending on the ion size ratio between AE2+ and Pn3\textendash, different degrees of octahedral tilting can be observed. Soft X-ray spectroscopy was used to study the band gap and electronic structure, and revealed the presence of oxygen impurities. The AE5Pn2(NH)2 compounds can further react to form the ternary antiperovskites AE3PnN. Density functional theory calculations reveal favorable transport and optical properties. Narrow direct band gaps in the range of 0.87\textendash1.76 eV could be verified experimentally, making AE5Pn2(NH)2 not only suitable as precursor materials for the corresponding AE3PnN antiperovskites, but also as promising candidates for solar cell absorber materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Roadmap for High-Throughput Ceramic Materials Synthesis and Discovery for Batteries},

author = {J J Hinricher and K P Sokol and P Simons and K J Kim and M Foshey and Y S Tian and T Prein and L J Miara and E Olivetti and W Matusik and J L M Rupp},

url = {\<Go to ISI\>://WOS:001723315900001},

doi = {10.1002/aenm.202506213},

issn = {1614-6832},

year  = {2026},

date = {2026-03-25},

journal = {Advanced Energy Materials},

abstract = {Global energy demand is projected to grow 30% within the next three decades, driven primarily by population growth and urbanization, leading to greater material needs in energy, and necessitates a new regime of accelerated research via a fundamentally improved strategy. In this perspective, we examine traditional ceramic synthesis methods for high-throughput synthesis and optimization, and highlight requirements and opportunities of synthesis routes for rapid alterations in the future. Such a strategy relies on flexible direct liquid precursor-to-solid film methods rather than traditional, but slower, solid-state methods. Application of computer-aided decision making takes in variables at all levels of fabrication and operates on both material and device characteristics to initialize and optimize the search for higher-performance devices, not just narrow materials optimization. Collectively, we provide a blueprint for accelerated ceramic materials and device improvements of next-generation materials research targeting energy storage.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {A reflection on 'A hydrazone-based covalent organic framework for photocatalytic hydrogen production': teaching sponges new tricks},

author = {A Rodr\'{i}guez-Camargo and B V Lotsch},

url = {\<Go to ISI\>://WOS:001710608400001},

doi = {10.1039/d6sc90032a},

issn = {2041-6520},

year  = {2026},

date = {2026-03-25},

journal = {Chemical Science},

volume = {17},

number = {12},

pages = {5777-5781},

abstract = {Covalent organic frameworks (COFs) are a unique class of porous materials built entirely from organic building blocks. As such, COFs unite the tunability of molecules with the robustness and optoelectronic functionality of extended solids-key requisites for (photo)catalysis. This LEGO (R)-like design of crystalline "molecular sponges" has captivated the imagination of chemists and inspired the first COF photocatalyst: a hydrazone-linked COF capable of harnessing visible light to drive the evolution of hydrogen from water. This commentary revisits that seminal contribution, published 11 years ago in Chemical Science (L. Stegbauer, K. Schwinghammer, B. V. Lotsch, Chem. Sci., 2014, \<bold\>5\</bold\>, 2789-2793, https://doi.org/10.1039/C4SC00016A), and reflects on its lasting impact. We survey the major advances that have shaped COF photocatalysis over the past decade and outline emerging opportunities and challenges, offering a forward-looking perspective on the role of COFs in solar energy conversion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Covalent Organic Framework-Carbon Nanotube Core-Shell Nanohybrids for Enhanced Catalytic Site Utilization of Molecular Catalysts in CO2 Electroreduction},

author = {L Yao and A Rodr\'{i}guez-Camargo and R Guntermann and F Heck and S Van Gele and H Vignolo-Gonz\'{a}lez and V Duppel and T Bein and B V Lotsch},

url = {\<Go to ISI\>://WOS:001717559000001},

doi = {10.1002/anie.202521776},

issn = {1433-7851},

year  = {2026},

date = {2026-03-19},

journal = {Angewandte Chemie-International Edition},

abstract = {Developing strategies to enhance the utilization efficiency of catalytic sites in molecular catalysts has garnered increasing research interest in the field of molecular heterogeneous catalysis. The primary challenges in achieving this goal lie in the aggregation-induced site inaccessibility in molecular catalysts. Here, we present the synthesis of covalent organic framework-carbon nanotube (COF-CNT) core-shell nanohybrids as a platform to improve the site utilization of molecular catalysts in electrochemical CO2 reduction. COF shells with a thickness of 50-80 nm are uniformly grown on CNTs, ensuring a well-defined morphology with pores oriented perpendicularly to the CNT basal plane. The incorporation of molecular catalysts with COF-CNT nanohybrids enables their application as scaffolds in the electrochemical CO2 reduction. The best-performing sample exhibits a two-orders-of-magnitude increase in CO turnover frequency (TOF) compared to both pristine CoTPyP molecular catalyst and COF-366-Co, thus underscoring the effectiveness of the COF-CNT hybrid structure in optimizing catalytic site accessibility. The enhanced site utilization is further validated in other molecular catalyst systems, where exceptionally high TOF values-among the highest reported to date for electrochemical CO2-to-CO conversion-were achieved. Collectively, this study establishes COF-CNT nanohybrids as a promising strategy for advancing COF-based electrocatalysts and facilitating molecular catalyst applications in electrochemical energy conversion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tuning Pd Catalyst Performance in Transfer Hydrogenation Reactions: Ligand Electronic Properties, Hydrogen Source and Ionic Liquid-Mediated-Effects},

author = {M K Markovic and A Franke and I Kellner and L Senft and P Mayer and P Maier and I Ivanovic-Burmazovic},

url = {\<Go to ISI\>://WOS:001718797000001},

doi = {10.1021/acs.inorgchem.5c05855},

issn = {0020-1669},

year  = {2026},

date = {2026-03-19},

journal = {Inorganic Chemistry},

abstract = {We report a systematic study of phenanthroline-Pd(II) complexes featuring electronically tuned amide substituents (alkyl: L1; carboxylic: L2/L3) for the transfer hydrogenation (TH) of trans-cinnamic acid (trans-CA) to hydrocinnamic acid (HCA) in imidazolium-based ionic liquids (ILs). The electronic effects of ligand substituents, hydrogen source (FA/TEA mixtures vs ammonium formate), and solvent environment on catalytic activity were evaluated. Alkylamide-substituted [Pd(L1)Cl2] displayed superior performance with FA/TEA via solution-phase hydride transfer, whereas electron-deficient [Pd(L2-L3)Cl2] were more effective with ammonium formate under a mixed homogeneous/heterogeneous regime. Ionic liquids significantly enhanced catalyst performance compared to the conventional organic solvent DMF, with minor changes in IL cations or anion causing substantial variations in conversion. Mechanistic studies, including MS, UV-Vis, NMR, electrochemistry (using Pt(II) analogues), and gas-evolution analyses, revealed that monoformate Pd intermediates and their evolution depend on the electronic properties of the ligands and the hydrogen donor, directing productive or unproductive pathways. This work highlights the delicate interplay between ligand design, hydrogen source, and ionic liquid microenvironment in controlling Pd-catalyzed transfer hydrogenation and provides a platform for designing efficient, tunable Pd-based TH systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tuning Redox Behavior of Pyrene-Benzothiadiazole/TTF-Based Covalent Organic Framework Electrodes in Dual-Ion Batteries},

author = {A Singh and D Bl\"{a}tte and R Guntermann and L Quincke and J L M Rupp and T Bein},

url = {\<Go to ISI\>://WOS:001684893800001},

doi = {10.1002/anie.202522720},

issn = {1433-7851},

year  = {2026},

date = {2026-03-16},

journal = {Angewandte Chemie-International Edition},

volume = {65},

number = {12},

abstract = {Covalent organic frameworks (COFs) have emerged as promising electrode materials for secondary-ion batteries, where redox-active building blocks and linkages enable tunable redox properties, while ordered pores serve as nanochannels for fast ion transport. We report a novel highly crystalline 2D PyTTF-COF, synthesized by integrating n-type pyrene-benzothiadiazole (PyBT) and p-type tetrathiafulvalene (TTF) subunits via an n-type imine linkage, yielding a bipolar electrode capable of reversible 16 e- dual cation-anion storage. Initially, the dual-ion, redox synergy was tested in a Li-ion half-cell, where PyTTF served as cathode, and 1 \& mcy; LiPF6 or LiTFSI electrolytes were employed to probe anion-dependent electrochemical behavior. Electrochemical evaluation in Li-ion half cells revealed a wide electrochemical window of 0.1-3.6 V vs. Li/Li+, with markedly enhanced charge-storage kinetics and ion diffusion with LiTFSI relative to LiPF6 electrolytes. The PyTTF electrode delivered specific capacities of 286 mAh g-1 (LiTFSI) and 184 mAh g-1 (LiPF6) at 0.3 A g-1, highlighting the strong influence of anion identity. Systematic variation of LiTFSI salt concentration (1-3 \& mcy;) revealed strong correlations between electrolyte composition, ion storage dynamics, and interfacial charge-transfer resistance. This study highlights, for the first time, the critical importance of tailoring both charge-carrier identity and electrolyte concentration to unlock the full potential of bipolar COF electrodes for dual-ion batteries.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Distance-Dependent Energy Transfer Between Organic Fluorophores and Single-Walled Carbon Nanotubes},

author = {I Kaminska and J T Metternich and A M Szalai and C Smidoda and S Chakraborty and L Vukovic and S Kruss and P Tinnefeld},

url = {\<Go to ISI\>://WOS:001683636500001},

doi = {10.1002/anie.202520411},

issn = {1433-7851},

year  = {2026},

date = {2026-03-16},

journal = {Angewandte Chemie-International Edition},

volume = {65},

number = {12},

abstract = {Single-walled carbon nanotubes (SWCNTs) are promising optical biosensing platforms due to their intrinsic near-infrared fluorescence and environmental sensitivity. While DNA-SWCNT hybrids have been widely studied, the structural arrangement of double-stranded DNA (dsDNA) on SWCNTs and its impact on exciton-fluorophore interactions remain insufficiently characterized. Here, we introduce carbon nanotube energy transfer with vertical nucleic acids (CNETvNA), in which fluorophores are positioned at defined distances from SWCNTs using guanine-defect anchored capture sequences hybridized with complementary oligonucleotides. By systematically varying the duplex length from 12 to 24 base pairs, we probe the distance dependence of dye-SWCNT interactions at the single-molecule level. Fluorescence lifetime imaging microscopy reveals efficient quenching of ATTO542 and ATTO643 dyes, with lifetime distributions reflecting heterogeneous duplex conformations. Molecular dynamics simulations demonstrate that dsDNA duplexes adopt a predominantly perpendicular orientation relative to the SWCNT axis, with increasing tilt and conformational variability at longer lengths. Combining experimental and computational results, we establish a distance dependence of d- 5 with 7.4 +/- 0.7 nm for 50% quenching efficiency, consistent with theoretical predictions for point dipole donors and 1D acceptors. These findings provide structural insights into DNA-SWCNT conjugates and establish CNETvNA as a rational design principle for SWCNT-based biosensors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Defect Properties and Band Energetics of Atomic Layer Deposited MoOX on Crystalline Si},

author = {N Dsouza and T Rieth and I D Sharp and J K Rath},

url = {\<Go to ISI\>://WOS:001677425500001},

doi = {10.1002/admi.202501058},

issn = {2196-7350},

year  = {2026},

date = {2026-03-16},

journal = {Advanced Materials Interfaces},

volume = {13},

number = {6},

abstract = {Molybdenum oxide (MoOx) thin films have been extensively investigated for selective hole extraction in solar cells, including as an efficient alternative to the well-studied p-type a-Si:H layers in Si heterojunction cells. Among the various methods for producing MoOx films, atomic layer deposition (ALD) enables the growth of conformal, thin, and electronically tunable materials. However, while several studies have examined ALD-grown MoOx, a comprehensive understanding of its electronic structure, density of states, and the influence of growth conditions on its interface and energetic alignment with c-Si is still evolving. In this study, we investigate and comparatively analyze the properties of MoOx films deposited using different ALD processes, including those based on oxygen plasma-enhanced and ozone-assisted ALD growth. Through analysis of optical absorption spectra, we find that different ALD processes can be used to tune the densities of active defects, including both near-band edge tail states and deep defect states located similar to 1.1 eV below the conduction band edge. Our comparative analysis reveals that ozone-assisted growth leads to increased defect densities compared to oxygen plasma-enhanced growth. In addition, all films are characterized by a prominent sub-gap absorption feature that is consistent with the formation of small polarons. Finally, we used a combination of optical and X-ray spectroscopic methods to evaluate the band alignment between ALD MoOx thin films and c-Si, confirming the presence of a small energetic barrier that can permit selective hole injection across the interface. Overall, ALD enables highly controllable growth of films with variable defect concentrations and film properties that are of key relevance for the development of heterojunction solar cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Halide Segregation in Wide-Bandgap Quasi-2D Perovskites under Rapid Thermal Cycling},

author = {K Sun and K L Fong and X J Ci and X Z Jiang and S A Wegener and Y X Liang and Z R Li and M Schwartzkopf and S K Vayalil and S V Roth and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001698622400001},

doi = {10.1021/acsenergylett.6c00094},

issn = {2380-8195},

year  = {2026},

date = {2026-03-13},

journal = {Acs Energy Letters},

volume = {11},

number = {3},

pages = {2952-2958},

abstract = {Wide-bandgap (WBG) perovskites are susceptible to ion migration and phase separation under external stressors. Reduced-dimensional perovskites (RDPs) have emerged as alternatives to 3D perovskites for improving stability. However, the influence of spacer cations on the thermal cycling stability of WBG RDPs remains poorly understood. Here, we investigate the effect of two representative organic spacers, butylammonium (BA) and 1,4-phenylenedimethylammonium (PDMA), on the stability of WBG RDPs (n = 4, similar to 1.75 eV) under light illumination and thermal cycling using in situ grazing-incidence X-ray wide-angle scattering (GIWAXS) and photoluminescence (PL). In situ GIWAXS and PL reveal that RDPs with BA+ undergo phase separation and pronounced structural degradation under combined stress, particularly along the in-plane direction, whereas RDPs with PDMA2+ demonstrate better stability. These results indicate that bulky organic cations influence the thermal and structural stabilities of WBG RDPs, providing design guidelines for stable perovskite absorbers in tandem solar cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Visualizing Dynamic Processes in Energy Materials by Interferometric Scattering Microscopy},

author = {F Grobmeyer and V Fernandez-Gonzalez and S Ezendam and C G Gruber and M B Mousavi and E Cortes},

url = {\<Go to ISI\>://WOS:001695325700001},

doi = {10.1021/acsenergylett.5c03495},

issn = {2380-8195},

year  = {2026},

date = {2026-03-13},

journal = {Acs Energy Letters},

volume = {11},

number = {3},

pages = {2432-2443},

abstract = {Interferometric scattering microscopy (iSCAT) is emerging as a powerful label-free optical method to directly visualize nanoscale dynamics in real time. While it catalyzed major progress in single-molecule studies in life sciences, its broader potential in chemistry and materials science is only beginning to unfold. This Perspective introduces iSCAT to the energy-materials community, highlighting how its sensitivity to subtle refractive-index changes enables direct observation of dynamic phenomena central to device performance and materials function. Ranging from single-particle energy conversion, and phase transformations to exciton and heat transport in semiconductors, from nanoparticle nucleation and growth up to self-assembly and framework formation, iSCAT provides spatiotemporal insights inaccessible to conventional techniques. We outline configurations most relevant to energy research to help researchers assess compatibility with their systems. By rendering the dynamics of transformation visible, iSCAT reshapes how materials processes are probed under realistic conditions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {In Situ EC-EPR Spectroscopy and DFT Analysis of HUPD on Polycrystalline Pt},

author = {R G\"{o}tz and K Pyyhti\"{a} and B X Li and T K Sarpey and K T Song and M Todorova and N Kukharchyk and S Schreier and P Peljo and E L Gubanova and J Neugebauer and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001715297700036},

doi = {10.1002/cssc.202501908},

issn = {1864-5631},

year  = {2026},

date = {2026-03-13},

journal = {Chemsuschem},

volume = {19},

number = {5},

abstract = {Electrochemical hydrogen production and conversion using renewable energy sources have become a key topic in catalysis research. Platinum and Pt-group metals are among the best materials promoting H-2 evolution (HER) and oxidation (HOR) reactions. However, the nature of active surface sites should be further elucidated to improve their performance and gain a better fundamental understanding of those processes. This is not a trivial task, mainly due to the high surface mobility of the H-species. Here, we use in situ electron paramagnetic resonance (EPR) spectroscopy to investigate the Pt surface in the so-called underpotential deposition (UPD) region in acidic media and observe EPR responses indicative of hydrogen adsorption sites, the knowledge of which is essential for both HOR and HER. Our EPR measurements and theoretical ab initio molecular dynamics (AIMD) calculations suggest that the average adsorption sites for atomic hydrogen at the surface of platinum are either on-top sites or 3-fold hollow sites, while bridge sites are not likely to be occupied. For EPR, the intensity maximum is reached at -0.85 V versus Pt, and then the signal intensity vanishes for potentials just before HER, suggesting EPR-silent H-2 formation. At the same time, ab initio density functional theory (DFT) calculations of a Pt(111) surface with 7/12 ML coverage of H at room temperature yield occupancy probabilities of 0.72 (fcc hollow), 0.26 (on-top), and 0 (bridge) for the respective sites. Hence, fcc hollow is favored over on-top adsorption sites at high coverages, which is consistent with the observation via EPR spectroscopy. To our knowledge, EPR spectroscopy was used for the first time to probe the EPR response during hydrogen electrosorption in the H-UPD region at polycrystalline platinum electrodes in acidic electrolytes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {The Role of Halogen-Free Solvents on the Stability of PTQ-2F:BTP-4F-Based Organic Solar Cells},

author = {L V Spanier and R J Guo and J E Heger and M Schwartzkopf and S V Roth and P M\"{u}ller-Buschbaum},

url = {\<Go to ISI\>://WOS:001714039800007},

doi = {10.1002/solr.202500819},

issn = {2367-198X},

year  = {2026},

date = {2026-03-12},

journal = {Solar Rrl},

volume = {10},

number = {5},

abstract = {The appeal of organic solar cells (OSCs) as a source of environmentally friendly electricity is often negatively impacted by the common use of hazardous materials in their manufacturing, such as halogenated solvents. This study explores the fabrication and operational stability of PTQ-2F:BTP-4F-based OSCs using halogenated (chloroform (CF), chlorobenzene) and nonhalogenated (ortho-xylene (oXY), 1,2,4-trimethylbenzene) solvents in a hot-solvent spin-coating process. Initial power conversion efficiencies (PCEs) of up to 12.2% (CF) and 10.0% (oXY) are achieved, with detailed morphological and performance analyses conducted via ex situ and operando grazing-incidence small-angle X-ray scattering (GISAXS). Ex situ measurements reveal significant differences in bulk-heterojunction nanostructures, with benzene-based solvents producing domain size distributions distinct from CF-processed films. Operando GISAXS connects real-time degradation kinetics to the domain size evolution, highlighting solvent-dependent kinetics. Halogenated solvents facilitate a gradual PCE decay, while nonhalogenated solvents exhibit a rapid initial burn-in phase followed by stabilization, with oXY-processed OSCs demonstrating superior long-term stability. Morphological stability in oXY films originates from the limited coalescence of small polymer domains, retaining a more fine-grained structure in the active layer. This study emphasizes the critical role of processing solvents in OSC performance and stability, positioning oXY as a sustainable candidate for scalable and eco-friendly OSC fabrication.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ultrafast nano-imaging and nano-spectroscopy},

author = {B L Esses and D Sandner and P A Mckee and R Wilcken and J Nishida and R L Puro and M B Raschke},

url = {\<Go to ISI\>://WOS:001712942900001},

doi = {10.1038/s43586-026-00474-7},

year  = {2026},

date = {2026-03-12},

journal = {Nature Reviews Methods Primers},

volume = {6},

number = {1},

abstract = {Ultrafast pump-probe nano-imaging combines scanning probe-based optical near-field microscopy with ultrafast spectroscopy to enable imaging with deep sub-wavelength spatial resolution, femtosecond temporal resolution and simultaneous spectral resolution. Ultrafast nano-imaging has gained increased attention for its ability to provide far-from-equilibrium excitation and excited-state contrast. With coherent and nonlinear probing, coupled electron, spin and lattice dynamics on elementary timescale and length scale can be resolved. Through nano-movies, ultrafast nano-imaging visualizes correlated quantum dynamics underlying the properties of solid-state materials, semiconductors, molecular electronic, photonic, photovoltaic and other functional materials. With nanometre spatial resolution, this method probes elementary dynamic processes across multiple length scales that are otherwise obscured in conventional ultrafast spectroscopy in which heterogeneities are spatially averaged. This Primer describes the theoretical background and experimental implementation of ultrafast nano-imaging; signal interpretation and modelling; representative examples and a perspective for the future development of the field.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electrochemical and computational insights into lithium nucleation at Ni(111) and Cu(111) surfaces for anode-free Li-metal batteries},

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

url = {\<Go to ISI\>://WOS:001719110000001},

doi = {10.1039/d6ta00180g},

issn = {2050-7488},

year  = {2026},

date = {2026-03-12},

journal = {Journal of Materials Chemistry A},

abstract = {The high energy density of anode-free Li-metal batteries (AFLMBs) stems from eliminating the graphite anode, allowing lithium (Li) to be directly electrodeposited onto the current collector during charging. Although copper (Cu) foil is widely employed as a current collector, it often experiences Li dendritic growth, which can cause system failures. Nickel (Ni) foil is a promising alternative as a current collector, meeting the general requirements; however, the in-depth behaviour of Li deposition on Ni remains unclear. Here, we compare the initial stages of Li deposition on model Cu(111) and Ni(111) single crystals by calculating the apparent rate coefficients of Li deposition (kapp(t,E)). In addition, we apply density functional theory (DFT) calculations to clarify the experimentally observed trends in kinetic parameters. Our results reveal that the overall kapp(t,E) on Ni(111) are lower than on Cu(111) with a decreasing trend with increasing overpotential and deposition time. Furthermore, we show that Ni(111) exhibits higher lithiophilicity than Cu(111) as the adsorption energy on the former is lower (more negative values), while exhibiting a similar surface diffusion barrier. A subsequent second layer Li deposition is theoretically examined to have higher adsorption energy on Ni(111) than on Cu(111) for dense configurations, which can facilitate lateral diffusion of Li adatoms, leading to smoother Li growth as shown experimentally. What is more, we show that Ni(111) exhibits higher corrosion resistance, rendering it a preferred material choice as a current collector.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Morphological Optimization of the Active Layer from Film Formation Kinetics in Organic Solar Cells},

author = {J S Zhang and P Muller-Buschbaum},

url = {\<Go to ISI\>://WOS:001699701000001},

doi = {10.1021/acsami.5c25668},

issn = {1944-8244},

year  = {2026},

date = {2026-03-11},

journal = {Acs Applied Materials \& Interfaces},

volume = {18},

number = {9},

pages = {13335-13343},

abstract = {A deep understanding of the structural evolution is critical for the precise morphological optimization of the active layer in organic solar cells. This perspective systematically reviews the kinetic mechanisms of film formation and emphasizes that regulating processing parameters, such as deposition temperature, processing solvent, and additives, can effectively govern crystallization and phase separation during layer deposition. Advanced in situ characterization techniques are highlighted as indispensable tools for real-time decoding of these coupled kinetic pathways. We also summarize these techniques, covering their principles, detectable structural information, and inherent limitations and constraints, thereby guiding the selection of appropriate in situ tools. Finally, we outline the key challenges in the field and provide insights into future research aimed at advancing device performance through targeted morphological control.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Deterministic quantum light emitters in DNA origami-engineered molecule-MoS2 hybrids},

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

url = {\<Go to ISI\>://WOS:001712988400004},

doi = {10.1038/s41377-026-02204-w},

issn = {2095-5545},

year  = {2026},

date = {2026-03-09},

journal = {Light-Science \& Applications},

volume = {15},

number = {1},

abstract = {The functionalization of atomically-thin transition metal dichalcogenides (TMDs) with organic molecules is a promising approach for realizing nanoscale optoelectronic devices with tailored functionalities, such as quantum light generation or p-n junctions. However, achieving precise control over the molecules' positioning on the 2D material remains a significant challenge. Here, we overcome the limitations of solution- and vapor-deposition methods and use a DNA origami placement technique to spatially arrange thiol molecules on a chip surface at the single-molecule level with high assembly yields. We successfully integrated MoS2 monolayers with micron-scale thiol-origami patterns, creating quantum-emitting sites from thiol-induced localized excitons in MoS2. Our work lays a foundation for the chemical control of quantum emitters in atomically-thin semiconductors and enables the design and production of ultracompact 2D devices for quantum technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Impedance Spectroscopy Analysis of Sulfide Solid Electrolyte Composites for All-Solid-State Batteries},

author = {S Suttor and P Walke and K Cicvaric and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001696695300001},

doi = {10.1021/acs.jpcc.5c08415},

issn = {1932-7447},

year  = {2026},

date = {2026-03-05},

journal = {Journal of Physical Chemistry C},

volume = {130},

number = {9},

pages = {3590-3600},

abstract = {To further improve sulfide-based all-solid-state batteries, it is essential to gain a deeper understanding of the chemical and physical phenomena that occur during battery operation. Electrochemical impedance spectroscopy (EIS) has proven to be a powerful, nondestructive technique for determining ionic and electronic conductivities of various electrochemical systems. However, despite the potentially high informative power of this method, EIS data interpretation can be challenging. One approach to addressing this issue is to utilize physics-based electrical equivalent circuits (EECs) to fit and analyze the obtained data. In this work, physics-based EECs are proposed and validated for a model solid electrolyte composite with Li6PS5Cl (LPSCl) as the sulfide solid electrolyte (SE) and hydrogenated poly(acrylonitrile-co-butadiene) (HNBR) as the binder, tested under blocking conditions. The EECs are validated by using various current collectors (tungsten carbide-cobalt, nickel, nickel-plated copper, and gold-sputtered nickel-plated copper) as well as HNBR binder contents of 2, 5, and 10 wt % in the SE composite films. Impedances due to conduction pathways and interfaces, including the LPSCl bulk, binder-free and binder-coated grain boundaries, and interfaces between the electrode and the composite, were quantified. We demonstrate that two distinct EECs are required to accurately model the impedance response across lower and mid-high binder contents, with the main differences observed in the high-frequency region. Finally, we determine the impact of binder content on the composites' ionic conductivity: the addition of binder decreases the ionic conductivity of the SE composite film by more than 60% for the 5 wt % HNBR SE composite and by more than 90% for the 10 wt % HNBR SE composites compared to the 2 wt % HNBR binder composites.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Cu/TiO2 as a low-cost alternative to Pt/TiO2 for hydrogen production via photocatalytic ethanol reforming: a direct comparison and mechanistic analysis},

author = {L Mengel and P Van Den Berg and C Aletsee and P Neethling and G Bosman and B Agyei-Tuffour and J T Asante and E Nyankson and D Dodoo-Arhin and Z Mapholi and M Tschurl and N Goosen and U Heiz},

url = {\<Go to ISI\>://WOS:001680419000001},

doi = {10.1016/j.apcata.2026.120802},

issn = {0926-860X},

year  = {2026},

date = {2026-03-05},

journal = {Applied Catalysis a-General},

volume = {713},

abstract = {TiO2 is one of the most studied photocatalysts for hydrogen evolution. As decoration with a metal co-catalyst is essential for catalytic formation of hydrogen, there is an ongoing search for low-cost alternatives to the currently predominant noble metals. In this work, we directly compare Cu and Pt co-catalysts on anatase TiO2 in liquid ethanol photoreforming in the absence of water and oxygen. Under these conditions, high product selectivities are achievable on the carbonaceous side of the reaction. The activity of Cu is in the same order of magnitude as Pt, which makes Cu a prospective candidate. Our results also indicate that low metal loadings might be favorable to achieve high co-catalyst efficiencies. Additional insights into the photocatalyst behavior under reaction conditions complement the photocatalytic investigation. Namely, color changes and absorbance features in the visible indicate a reduction of both TiO2 and the Cu co-catalyst when excluding water and oxygen from the reaction solution. The surface hydroxyls formed during the photooxidation of the alcohol likely take part in these processes, which can be comprehensively explained when considering previous insights from UHV experiments. Consequently, this work not only suggests Cu to be a suitable and cost-efficient replacement for Pt as a co-catalyst for hydrogen evolution but also indicates that surface hydroxyls might play a decisive role in complex photo-catalytic reactions on TiO2 in a liquid environment.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Plasmonic Enhancement in an Earth-Abundant CuNi Catalyst for Alkaline Hydrogen Evolution Reaction},

author = {Y H Wang and L Zhu and E Mariani and E Pensa and O Henrotte and Y Xia and K Muller-Caspary and T Y Zhang and M R Gao and E Cortes},

url = {\<Go to ISI\>://WOS:001695417600001},

doi = {10.1021/jacs.5c20455},

issn = {0002-7863},

year  = {2026},

date = {2026-03-04},

journal = {Journal of the American Chemical Society},

volume = {148},

number = {8},

pages = {8612-8620},

abstract = {Hydrogen generation in alkaline media is essential for scalable, sustainable water electrolysis but is limited by sluggish hydrogen evolution reaction (HER) kinetics that prevent earth-abundant catalysts from matching platinum. We present a noble-metal-free, light-responsive CuNi electrocatalyst that couples the plasmonic excitation of Cu with the catalytic activity of Ni. The optimized Cu-Ni interface supports strong visible plasmonic absorption near 625 nm and favorable charge redistribution for water dissociation. Under illumination, the CuNi catalyst achieves an overpotential of 47 mV at -10 mA cm-2, surpassing Pt under identical operating conditions and doubling efficiency relative to dark operation. Mechanistic analyses reveal that plasmon excitation drives hot-electron injection into Ni active sites as well as photothermal enhancement of mass transport, establishing a light-driven catalytic regime beyond conventional electrocatalysis. This work demonstrates the first visible-light-driven HER catalyst surpassing Pt with a noble-metal-free design, outlining a scalable pathway toward sustainable photoelectrocatalytic hydrogen production.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Accessible, All-Polymer Metasurfaces: Low Effort, High Quality Factor},

author = {M Hirler and A A Antonov and E Bau and A Aigner and C Heimig and H Y Hu and A Tittl},

url = {\<Go to ISI\>://WOS:001695448500001},

doi = {10.1021/acsnano.5c15415},

issn = {1936-0851},

year  = {2026},

date = {2026-03-03},

journal = {Acs Nano},

volume = {20},

number = {8},

pages = {6722-6731},

abstract = {Optical metasurfaces supporting resonances with high quality factors offer an outstanding platform for applications such as nonlinear optics, light guiding, lasing, sensing, light-matter coupling, and quantum optics. However, their experimental realization typically demands elaborate multistep procedures such as metal or dielectric deposition, lift-off, and reactive ion etching. As a consequence, accessibility, large-scale production, and sustainability are constrained by reliance on cost-, time-, and labor-intensive facilities. We overcome this fabrication hurdle by repurposing poly(methyl methacrylate), which is usually employed as a temporary resist, as the resonator material, thereby eliminating all steps except for spin-coating, exposure, and development. Because the low refractive index of the polymer limits effective mode formation, we present a bilayer recipe that enables the convenient fabrication of a freestanding membrane to maximize the index contrast with its surroundings. Since etching induced defects are circumvented, the membrane features high quality nanopatterns. We further examine the suspended membrane with scanning electron microscopy and extract its position-dependent spring constant and pretension with nanoindentation experiments applied with the tip of an atomic force microscope. Our all-polymer metasurface hosting bound states in the continuum experimentally delivers high quality factors (up to 523) at visible and near-infrared wavelengths, despite the low refractive index of the polymer, and enables straightforward geometry-based tuning of both line width and resonance position. We envision this methodology to facilitate accessible, high performance metasurfaces with specialized use cases such as material blending, angled writing, and mechanically based resonance tuning.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Simulating quadrupolar NMR dynamics in solid electrolyte Li10GeP2S12},

author = {T Huss and F Civaia and S S K\"{o}cher and K Reuter and J Granwehr and C Scheurer},

url = {\<Go to ISI\>://WOS:001698897400001},

doi = {10.1063/5.0308803},

issn = {0021-9606},

year  = {2026},

date = {2026-02-28},

journal = {Journal of Chemical Physics},

volume = {164},

number = {8},

abstract = {Quadrupolar solid-state nuclear magnetic resonance (NMR) spectroscopy is an excellent tool to trace lithium (Li) ion diffusion in solid electrolytes due to its sensitivity to dynamics over timescales from nanoseconds to seconds. However, the structural and dynamical complexity of battery materials limits the unambiguous interpretation of experimental data. Fast ionic motion can partially average experimentally observable quantities, leaving the underlying distribution of electric field gradients (EFGs) experimentally inaccessible and, therefore, the measured data hard to interpret. In contrast, atomic simulation approaches, while providing the structure-observable relationship, are often constrained to idealized models. Established methods such as density functional theory remain computationally expensive for realistic time and length scales. Here, we show how experimental complexity in the fast-ion conductor Li10GeP2S12 (LGPS) can be approached via a machine-learning (ML) assisted workflow. ML acceleration enables microsecond-scale molecular dynamics (MD) simulations and efficient predictions of EFG tensors via a tensorial model. By time averaging the EFG tensors from the MD trajectory, we compute the temperature dependence of Li-7 NMR quadrupolar observables subject to motional narrowing. Our prediction of the quadrupolar coupling of 24 kHz for tetragonal LGPS is in excellent agreement with the experimental value of 23 kHz. Furthermore, we emulate a spin-alignment echo (SAE) experiment in silico and apply the inverse Laplace transform to extract correlation times for ionic motion of Li in different LGPS crystal structures. Finally, we assess whether SAE can differentiate inter-grain vs intra-grain ion dynamics via the orientational dependence of the EFG tensor.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ultrafast Spectroscopy Reveals Significant Differences in LH2 Exciton Mobility at Cryogenic and Ambient Temperatures},

author = {E Keil and P Maly and R J Cogdell and J Hauer and D Zigmantas and E Thyrhaug},

url = {\<Go to ISI\>://WOS:001690701900001},

doi = {10.1021/acs.jpclett.5c03917},

issn = {1948-7185},

year  = {2026},

date = {2026-02-26},

journal = {Journal of Physical Chemistry Letters},

volume = {17},

number = {8},

pages = {2313-2320},

abstract = {Spectroscopic studies of energy transport through the photosynthetic apparatus have been crucial to expanding our understanding of biological energy conversion. Correlating spectroscopic information to the electronic structure and function in these complex systems remains highly challenging, however. While cryogenic experimental conditions help in improving the effective spectral resolution and sample stability, the observed fine-grained dynamics do not necessarily reflect in vivo functionality. To address this issue, we target the temperature dependence of energy migration in light-harvesting complex 2 of purple bacteria. Temperature- and polarization-controlled two-dimensional electronic spectroscopy reveal rapid exciton immobilization at low temperatures, while intensity-dependent experiments allow identification of transport barriers. We find that exciton trapping, dominating the dynamics at 80 K, becomes negligible above 150 K, implying that observations at cryogenic temperatures do not always directly reflect biological function. We additionally find that considerable care and explicit modeling may be necessary for correct interpretation of multiexciton experiments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Zero-Phonon Line Emission of Single Photon Emitters in Helium-Ion Treated MoS2},

author = {K Barthelmi and T Amit and M Troue and L Sigl and A Musta and T Duka and S Gyger and V Zwiller and M Florian and M Lorke and T Taniguchi and K Watanabe and C Kastl and J Finley and S Refaely-Abramson and A Holleitner},

url = {\<Go to ISI\>://WOS:001717151800004},

doi = {10.1002/qute.202501013},

year  = {2026},

date = {2026-02-24},

journal = {Advanced Quantum Technologies},

volume = {9},

number = {2},

abstract = {We explore the zero-phonon line of single photon emitters in helium-ion treated monolayer MoS2, which are currently understood in terms of single sulfur-site vacancies. By comparing the linewidths of the zero-phonon line as extracted directly from optical spectra with values inferred from the first-order autocorrelation function of the photoluminescence, we quantify bounds of the homogeneous broadening and of phonon-assisted contributions. The results are discussed in terms of both the independent boson model and ab-initio results as computed from GW and Bethe-Salpeter equation approximations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations},

author = {A Stan-Bernhardt and P Pellizzoni and K Borgwardt and C Ochsenfeld},

url = {\<Go to ISI\>://WOS:001688864500001},

doi = {10.1021/acs.jctc.5c01682},

issn = {1549-9618},

year  = {2026},

date = {2026-02-24},

journal = {Journal of Chemical Theory and Computation},

volume = {22},

number = {4},

pages = {1674-1686},

abstract = {The field of generative chemistry and automated exploration of chemical reaction space has gained much interest in recent years as it provides a feasible alternative to performing resource-intensive experiments by enabling important computational insights into new molecular systems. The results are often summarized in reaction networks, which reveal intricate relations between different key reactive events. Although various approaches to explore the available chemical space have been introduced, the information contained in the resulting reaction networks has not been fully exploited so far. We propose an automated workflow for the analysis of chemical reaction networks by applying frequent pattern mining on the corresponding directed hypergraphs to identify frequently occurring reactive patterns across a set of simulations. Furthermore, we identify reactive events that are statistically correlated with given environmental conditions by applying Fisher's exact test and controlling the family-wise error rate to ensure high statistical relevance. Minimum energy paths for frequent and statistically significant patterns are obtained with the molecular double-ended growing string method at omega B97X-3c level of theory. We showcase the pattern-mining-based analysis on the thermally controlled interstellar synthesis of carbamic acid, where we retrieve results in line with experimental data and further investigate the role of water as a protic solvent therein.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Merging van der Waals Materials and Optical Metasurfaces for Cavity Quantum Electrodynamics},

author = {L Sortino and A Tittl and S A Maier},

url = {\<Go to ISI\>://WOS:001697583500001},

doi = {10.1002/nap2.70038},

issn = {2192-8606},

year  = {2026},

date = {2026-02-23},

journal = {Nanophotonics},

volume = {15},

number = {5},

abstract = {Flat optical metasurfaces are transforming photonics research by enabling new ways to control light in ultrathin, versatile photonic devices. The rise of quasi-bound states in the continuum (qBIC) metasurfaces has enabled tailored high-quality (Q) factor resonances in subwavelength nanostructured thin films, analogous to traditional optical cavities. In this perspective, we explore the emergence of cavity quantum electrodynamics (QED) in optical qBIC metasurfaces, specifically those constructed from van der Waals (vdW) layered materials. Because of their remarkable properties, vdW metasurfaces can support intrinsic optical resonances within the same active material hosting luminescent species, such as excitons or defects, leading to optimal light-matter coupling. This approach of self-hybridizing the cavity-emitter system into a single platform effectively overcomes limitations in on-chip integration of conventional cavities. Combining vdW materials with optically engineered qBIC metasurfaces opens exciting possibilities for exploring nanoscale light-matter interactions. Moreover, the distinctive features of vdW materials, from vertical heterostructures to twist-angle-dependent properties, offer a unique platform bridging the condensed matter physics of 2D materials and engineered nanophotonics. We propose that harnessing strong light-matter coupling in vdW-integrated qBIC metasurfaces will pave the way for next-generation nanoscale polaritonic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Following the Light: Enhancing Block Copolymer-Encapsulated Perovskite Nanocrystals Through In Situ Photoluminescence Measurements},

author = {P Ganswindt and E Kostyurina and L Luber and T Lorenzen and A Singldinger and J Allgaier and A Vagais and K M\"{u}ller-Caspary and B Nickel and A S Urban},

url = {\<Go to ISI\>://WOS:001709833800001},

doi = {10.1002/sstr.202500757},

year  = {2026},

date = {2026-02-23},

journal = {Small Structures},

volume = {7},

number = {2},

abstract = {This work investigates the growth mechanisms and optimization of optical properties in block copolymer (BCP)-templated MAPbBr(3) perovskite nanocrystals (PeNCs). Neutron scattering, transmission electron microscopy, and in situ optical spectroscopy studies combined with confinement-model-based size estimation of the nanocrystals during the perovskite formation revealed a complex multispecies growth behavior of BCP-templated PeNCs, which was significantly influenced and could be controlled by systematically varying the stoichiometry between polystyrene-b-poly(2-vinylpyridine) (PS-b-P2VP) and PbBr2 in the precursor, and the manner of adding the A-cation either as a dispersion in a polymer solution or dissolved in methanol. The combination of optimized precursor stoichiometry and methanol-based A-cation addition yielded narrow emission linewidths of 83 meV and photoluminescence quantum yields of up to 87%. These findings provide new mechanistic insights and practical levers for improving BCP-templated perovskite nanocrystals, paving the way for their application in future optoelectronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Influence of Platinum Thin Films on the Photophysical and Quantum Properties of Near-Surface NV Centers},

author = {J P Leibold and L M Todenhagen and M Althammer and N Khera and S Levashov and E Neu and M S Brandt and H Huebl and D B Bucher},

url = {\<Go to ISI\>://WOS:001684114500001},

doi = {10.1002/adom.202503544},

issn = {2195-1071},

year  = {2026},

date = {2026-02-09},

journal = {Advanced Optical Materials},

volume = {14},

number = {7},

abstract = {Nitrogen-vacancy (NV) centers in diamond are optically addressable spin defects with great potential for nanoscale quantum sensing. A key application of NV centers is the detection of external spins at the diamond surface. Among metals, platinum thin films - widely used in spintronics, catalysis, and electrochemistry - provide a particularly interesting system for such studies. However, the interaction between NV centers and metals is known to affect their quantum sensing capabilities. In this work, five platinum-covered diamond samples containing shallow NVs created via nitrogen implantation with different energies (2.5-60 keV) are used to investigate the optical and quantum properties of NV ensembles beneath metal films. A substantial reduction of the photoluminescence lifetime and a pronounced decrease of the NV- population are found for NV ensembles located near the diamond-platinum interface. As a result, optically detected magnetic resonance experiments could only be efficiently performed on diamonds implanted with at least 20 keV, where a strong increase in the T 2 coherence time beneath the platinum thin films is observed. The study describes the various processes affecting NV centers near diamond-platinum interfaces and provides guidance for the integration of thin metal films with near-surface NV centers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Locally Resolved Thermally Induced Degradation of PM6:Y6-Based Organic Solar Cells},

author = {S Alam and J P Jurado and Z Xu and A D Sokeng and B Pal and M Ferree and X Y Jiang and S Simotko and G L Frey and U S Schubert and P Muller-Buschbaum and H Hoppe and F Laquai},

url = {\<Go to ISI\>://WOS:001674305400001},

doi = {10.1021/acsaem.5c03513},

issn = {2574-0962},

year  = {2026},

date = {2026-02-09},

journal = {Acs Applied Energy Materials},

volume = {9},

number = {3},

pages = {1669-1679},

abstract = {The limited thermal stability of organic solar cells has hampered their commercialization. Therefore, it is crucial to gain in-depth insight into the underlying causes of thermal device instability and to develop practical approaches to reduce its impact. In this study, we examine thermal degradation processes of the donor/acceptor system PBDB-T-2F:BTP-4F (alias PM6:Y6) in bulk heterojunction polymer/nonfullerene acceptor (NFA) solar cells, considered as a state-of-the-art system of the organic photovoltaics (OPV) technology. More specifically, this study investigates the effects of varying postproduction annealing temperatures on the performance of solar cells and locally resolves the thermally induced impact on these solar cells using a set of advanced imaging techniques, including photoluminescence imaging (PLI), electroluminescence imaging (ELI), and light beam-induced current (LBIC) measurements.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Heavy is the Crown: Crown Ether Modulation of Cobalt Porphyrin CO2 Electroreduction in Zero-Gap Electrolyzers},

author = {W Wiesner and C Wilhelm and R C Hoffmann and P Stahl and K Pellumbi and J J\"{o}kel and I Ivanovi\'{c}-Burmazovi\'{c} and U-P Apfel},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202525189},

doi = {https://doi.org/10.1002/anie.202525189},

issn = {1433-7851},

year  = {2026},

date = {2026-02-02},

journal = {Angewandte Chemie International Edition},

volume = {65},

number = {11},

pages = {e25189},

abstract = {Since decades, metalloporphyrins have been studied to catalyze the electrochemical CO2 reduction (eCO2R) with the most recent studies focusing on immobilized complexes aiming for heterogeneous, scalable catalysis. However, reports for the application in industrially relevant zero-gap type electrolyzer cells (ZGEs) are especially rare. Herein we present the synthesis of four novel crown ether (CE) substituted cobalt porphyrins to benefit from an increased local cation concentration. Following their electrochemical characterization all catalysts have been tested in ZGEs. Experiments under laboratory-scale conditions (≤100 mA/cm2) revealed that the positioning of the CE influences the catalytic performance in terms of Faradaic Efficiency for CO (FECO) as well as cell voltage. A maximum selectivity for CO of 96% at 100 mA/cm2 is reached, ranking the ortho substituted complex among the best state of the art systems. Post-mortem analysis of the prepared electrodes proved that the introduction of CEs enhances the complex stability significantly. At higher current densities (≤500 mA/cm2) the positioning of the CEs is less impactful. Instead, the type and concentration of cations in the reactor play a dominant role determining reaction performance, achieving up to 43% FECO at 300 mA/cm2 with a high potassium concentration.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Local Activity and Selectivity Hotspots in Cu-Pt Model Thin-Film Electrocatalysts for Oxygen Reduction},

author = {L V Deville and R Zehl and L Saluta and Q D Liao and P M Schneider and T Piotrowiak and B Kohnen and E Suhr and A Ludwig and A S Bandarenka},

url = {\<Go to ISI\>://WOS:001672211300001},

doi = {10.1002/smtd.202502169},

issn = {2366-9608},

year  = {2026},

date = {2026-02-02},

journal = {Small Methods},

abstract = {While state-of-the-art alloy catalysts for the oxygen reduction reaction (ORR), a key process for future sustainable energy provision, rely on platinum-rich materials, alloys containing less noble metals may play an increasingly important role. In particular, Cu-Pt systems are among state-of-the-art electrocatalysts for O2 electro-reduction, demonstrating high activity and selectivity for the four-electron pathway. This study explores the behavior of Cu-Pt model thin film alloy catalysts using electrochemical scanning tunneling microscopy (EC-STM), a technique capable of detecting active sites and areas for surface catalytic processes under reaction conditions. Our findings indicate that the nature of active centers changes depending on whether the final product is H2O or H2O2, which can also be generated in parallel. Active centers are located on the (111) terraces for the four-electron ORR and shift to step defects if the hydrogen peroxide generation starts. On the other hand, the grain boundaries do not seem to contribute to the sample activity. These findings can be used in designing the shape of nanoparticles for improved nanostructured materials for energy applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Shot-to-shot intensity-cycling employing a Sagnac-interferometer},

author = {M Binzer and E Thyrhaug and J Hauer},

url = {\<Go to ISI\>://WOS:001688953800001},

doi = {10.1063/5.0307496},

issn = {0034-6748},

year  = {2026},

date = {2026-02-01},

journal = {Review of Scientific Instruments},

volume = {97},

number = {2},

abstract = {Transient absorption (TA) is the most prominent method to observe relaxation dynamics in the toolbox of ultrafast spectroscopy. Within the framework of time-dependent perturbation theory, TA is a third-order technique as it relies on two interactions with the pump and one with the probe field. Since the advent of ultrafast TA, researchers have struggled to limit or better quantify the contributions of higher orders, such as the fifth order, as they will emerge along the same phase matching direction as the desired third order. Intensity cycling is a recently demonstrated experimental approach to isolate third from higher order signals. It requires transient absorption spectra at a minimum of three different intensities. This is experimentally challenging as the conditions for these three experiments need to be as similar as possible for a meaningful comparison. We present a solution to this problem based on a Sagnac-interferometer. Our design allows for shot-to-shot variations of pump pulse intensities. An entire intensity cycling dataset with 290 delay times for three different pump excitation densities is recorded within 30 min. We demonstrate the feasibility of our setup on a cyanine dye in solution.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Pd-promoted reduction and restructuring of an In2O3-based catalyst for CO2 hydrogenation at room temperature},

author = {X Q Zhang and F Kraushofer and Q Yuan and Y X Wang and M Krinninger and Z K Su and H Z Gai and K Goodman and X Z Zhang and Y Wang and X Tong and T Cheng and J F Wu and B J Lechner and M Blum},

url = {\<Go to ISI\>://WOS:001638855900001},

doi = {10.1016/j.jcat.2025.116618},

issn = {0021-9517},

year  = {2026},

date = {2026-02-01},

journal = {Journal of Catalysis},

volume = {454},

abstract = {An unconventional reaction mechanism in an In2O3/Pd(1 1 1) inverse model catalyst for the CO2 hydrogenation reaction has been uncovered: In2O3 is partially reduced at room temperature in a reaction atmosphere as a result of its direct contact with Pd(1 11), which is an efficient H2 splitter. The reduction induces changes in surface free energy, leading to a dynamical restructuring at the In2O3/Pd(1 11) interface via formation of InOx and outward diffusion of Pd, as revealed by ambient pressure X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and density functional theory simulations. This dynamical restructuring eventually promotes the growth of 2D InPdyOx nanodomains as the catalytically active phase and the exclusive formation of methanol upon hydrogenation of CO2 at room temperature. A comparable high selectivity toward CH3OH was found in more realistic bulk catalytic systems (2 wt% Pd/In2O3 catalyst and commercial CZA catalyst). Scanning tunneling microscopy under ultrahigh vacuum and ambient pressure reaction atmospheres further reveals the structural dynamics at the InOx/Pd(1 1 1) interface, where we follow in situ the evolution of the InOx particles on Pd(1 1 1) and the mobility of the InPdyOx nanodomains in a CO2 + H2 environment. The present findings of the formation of a mixed oxide phase in a dynamically restructuring metal/reducible-oxide interface indicate further implications for other heterogeneous catalytic systems beyond the present CO2 hydrogenation example and highlight the importance of in situ investigations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Phase-Stable Palladium Hydride Derived from PdCoO2 for Sustainable Hydrogen Evolution Reaction},

author = {L Camuti and S Kim and F Podjaski and M Vega-Paredes and A M Mingers and T Acart\"{u}rk and U Starke and B V Lotsch and C Scheu and B Gault and S Y Zhang},

url = {\<Go to ISI\>://WOS:001683406200015},

doi = {10.1002/adfm.202514366},

issn = {1616-301X},

year  = {2026},

date = {2026-01-29},

journal = {Advanced Functional Materials},

volume = {36},

number = {9},

abstract = {Active and reliable electrocatalysts are fundamental to renewable energy technologies. PdCoO2 is recently recognized as a promising catalyst template for the hydrogen evolution reaction (HER) in acidic media, thanks to the formation of exceptionally active PdHx. In this article, the transformation process of single PdCoO2 particles during HER is monitored and elucidated, confirming their almost complete transformation to PdHx. Using operando mass spectrometry, Co dissolution from the PdCoO2 template is observed under reductive potentials, with a partial current of 0.1% of the HER current, while PdHx is formed simultaneously. High HER activity of this phase is retained with long-term operation, dry storage, or vacuum exposure. Isotope labeling of hydrogen using D2O confirms the formation of a stable PdHx phase by secondary ion mass spectrometry and down to the near-atomic scale by atom probe tomography. A separation between D-poor alpha- and D-rich beta-Pd hydrides is observed with an overall composition of beta-PdD0.64. These findings highlight the critical role of a templated growth method for obtaining stabilized PdHx, enabling Pt-like efficient HER without the commonly slow activation processes observed in Pd due to rate-limiting material hydrogenation. This offer insights into the design of more efficient electrocatalysts for renewable energy technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}