@article{,
title = {Electronic structure investigation of wide band gap semiconductors\textemdashMg2PN3 and Zn2PN3: experiment and theory},
author = {Al M F Fattah and M R Amin and M Mallmann and S Kasap and W Schnick and A Moewes},
url = {http://dx.doi.org/10.1088/1361-648X/ab8f8a},
doi = {10.1088/1361-648x/ab8f8a},
issn = {0953-8984
1361-648X},
year = {2020},
date = {2020-07-06},
journal = {Journal of Physics: Condensed Matter},
volume = {32},
number = {40},
pages = {405504},
abstract = {The research on nitridophosphate materials has gained significant attention in recent years due to the abundance of elements like Mg, Zn, P, and N. We present a detailed study of band gap and electronic structure of M2PN3 (M = Mg, Zn), using synchrotron-based soft x-ray spectroscopy measurements as well as density functional theory (DFT) calculations. The experimental N K-edge x-ray emission spectroscopy (XES) and x-ray absorption spectroscopy (XAS) spectra are used to estimate the band gaps, which are compared with our calculations along with the values available in literature. The band gap, which is essential for electronic device applications, is experimentally determined for the first time to be 5.3 ± 0.2 eV and 4.2 ± 0.2 eV for Mg2PN3 and Zn2PN3, respectively. The experimental band gaps agree well with our calculated band gaps of 5.4 eV for Mg2PN3 and 3.9 eV for Zn2PN3, using the modified Becke\textendashJohnson (mBJ) exchange potential. The states that contribute to the band gap are investigated with the calculated density of states especially with respect to two non-equivalent N sites in the structure. The calculations and the measurements predict that both materials have an indirect band gap. The wide band gap of M2PN3 (M = Mg, Zn) could make it promising for the application in photovoltaic cells, high power RF applications, as well as power electronic devices.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{,
title = {Self-Healing Dyes\textemdashKeeping the Promise?},
author = {M Isselstein and L Zhang and V Glembockyte and O Brix and G Cosa and P Tinnefeld and T Cordes},
url = {https://doi.org/10.1021/acs.jpclett.9b03833},
doi = {10.1021/acs.jpclett.9b03833},
year = {2020},
date = {2020-06-04},
journal = {The Journal of Physical Chemistry Letters},
volume = {11},
number = {11},
pages = {4462-4480},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{,
title = {Enhancing Hydrogen Evolution Activity of Au(111) in Alkaline Media through Molecular Engineering of a 2D Polymer},
author = {P Alexa and J M Lombardi and P Abufager and H F Busnengo and D Grumelli and V S Vyas and F Haase and B V Lotsch and R Gutzler and K Kern},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201915855},
doi = {10.1002/anie.201915855},
issn = {1433-7851},
year = {2020},
date = {2020-05-05},
journal = {Angewandte Chemie International Edition},
volume = {n/a},
number = {n/a},
abstract = {Abstract The electrochemical splitting of water holds promise for the storage of energy produced intermittently by renewable energy sources. The evolution of hydrogen currently relies on the use of platinum as a catalyst\textemdashwhich is scarce and expensive\textemdashand ongoing research is focused towards finding cheaper alternatives. In this context, 2D polymers grown as single layers on surfaces have emerged as porous materials with tunable chemical and electronic structures that can be used for improving the catalytic activity of metal surfaces. Here, we use designed organic molecules to fabricate covalent 2D architectures by an Ullmann-type coupling reaction on Au(111). The polymer-patterned gold electrode exhibits a hydrogen evolution reaction activity up to three times higher than that of bare gold. Through rational design of the polymer on the molecular level we engineered hydrogen evolution activity by an approach that can be easily extended to other electrocatalytic reactions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}