TY - JOUR A1 - Fritsch, Daniel T1 - Revisiting the Cu-Zn disorder in kesterite type Cu2ZnSnSe4 employing a novel approach to hybrid functional calculations JF - Applied Sciences : open access journal N2 - In recent years, the search for more efficient and environmentally friendly materials to be employed in the next generation of thin film solar cell devices has seen a shift towards hybrid halide perovskites and chalcogenide materials crystallising in the kesterite crystal structure. Prime examples for the latter are Cu2ZnSnS4, Cu2ZnSnSe4, and their solid solution Cu2ZnSn(SxSe1-x)(4), where actual devices already demonstrated power conversion efficiencies of about 13 %. However, in their naturally occurring kesterite crystal structure, the so-called Cu-Zn disorder plays an important role and impacts the structural, electronic, and optical properties. To understand the influence of Cu-Zn disorder, we perform first-principles calculations based on density functional theory combined with special quasirandom structures to accurately model the cation disorder. Since the electronic band gaps and derived optical properties are severely underestimated by (semi)local exchange and correlation functionals, supplementary hybrid functional calculations have been performed. Concerning the latter, we additionally employ a recently devised technique to speed up structural relaxations for hybrid functional calculations. Our calculations show that the Cu-Zn disorder leads to a slight increase in the unit cell volume compared to the conventional kesterite structure showing full cation order, and that the band gap gets reduced by about 0.2 eV, which is in very good agreement with earlier experimental and theoretical findings. Our detailed results on structural, electronic, and optical properties will be discussed with respect to available experimental data, and will provide further insights into the atomistic origin of the disorder-induced band gap lowering in these promising kesterite type materials. KW - Cu2ZnSnSe4 KW - CZTSe KW - chalcogenide KW - kesterite KW - Cu-Zn disorder KW - density KW - functional theory KW - hybrid functional KW - special quasirandom structure Y1 - 2022 U6 - https://doi.org/10.3390/app12052576 SN - 2076-3417 VL - 12 IS - 5 PB - MDPI CY - Basel ER - TY - JOUR A1 - Serrano-Munoz, Itziar A1 - Fritsch, Tobias A1 - Mishurova, Tatiana A1 - Trofimov, Anton A1 - Apel, Daniel A1 - Ulbricht, Alexander A1 - Kromm, Arne A1 - Hesse, Rene A1 - Evans, Alexander A1 - Bruno, Giovanni T1 - On the interplay of microstructure and residual stress in LPBF IN718 JF - Journal of materials science N2 - The relationship between residual stresses and microstructure associated with a laser powder bed fusion (LPBF) IN718 alloy has been investigated on specimens produced with three different scanning strategies (unidirectional Y-scan, 90 degrees XY-scan, and 67 degrees Rot-scan). Synchrotron X-ray energy-dispersive diffraction (EDXRD) combined with optical profilometry was used to study residual stress (RS) distribution and distortion upon removal of the specimens from the baseplate. The microstructural characterization of both the bulk and the near-surface regions was conducted using scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD). On the top surfaces of the specimens, the highest RS values are observed in the Y-scan specimen and the lowest in the Rot-scan specimen, while the tendency is inversed on the side lateral surfaces. A considerable amount of RS remains in the specimens after their removal from the baseplate, especially in the Y- and Z-direction (short specimen dimension and building direction (BD), respectively). The distortion measured on the top surface following baseplate thinning and subsequent removal is mainly attributed to the amount of RS released in the build direction. Importantly, it is observed that the additive manufacturing microstructures challenge the use of classic theoretical models for the calculation of diffraction elastic constants (DEC) required for diffraction-based RS analysis. It is found that when the Reuss model is used for the calculation of RS for different crystal planes, as opposed to the conventionally used Kroner model, the results exhibit lower scatter. This is discussed in context of experimental measurements of DEC available in the literature for conventional and additively manufactured Ni-base alloys. Y1 - 2020 U6 - https://doi.org/10.1007/s10853-020-05553-y SN - 0022-2461 SN - 1573-4803 VL - 56 IS - 9 SP - 5845 EP - 5867 PB - Springer CY - New York ER - TY - JOUR A1 - Katzenmaier, Daniel A1 - Fritsch, Uta A1 - Bronstert, Axel T1 - Influences of land-use and land-cover changes on storm-runoff generation Y1 - 2000 ER - TY - JOUR A1 - Bronstert, Axel A1 - Fritsch, Uta A1 - Katzenmaier, Daniel A1 - Bismuth, Christine T1 - Quantification of the influence of the land-surface and river training on flood discharge of the Rhine Basin Y1 - 2000 ER - TY - JOUR A1 - Bárdossy, Andras A1 - Bronstert, Axel A1 - Buiteveld, Hendrik A1 - Disse, Markus A1 - Fritsch, Uta A1 - Katzenmaier, Daniel A1 - Lammersen, Rita T1 - Influence of the land surface and river training on flood conditions in the Rhine basin Y1 - 2000 ER - TY - JOUR A1 - Fritsch, Uta A1 - Katzenmaier, Daniel A1 - Bronstert, Axel T1 - Land-use and land-cover scenarios for flood risk analysis and river basin management Y1 - 2000 ER - TY - JOUR A1 - Bronstert, Axel A1 - Katzenmaier, Daniel A1 - Fritsch, Uta T1 - Hochwasserproblematik und der Zusammenhang mit Landnutzungs- und Klimaänderungen Y1 - 2000 ER - TY - JOUR A1 - Katzenmaier, Daniel A1 - Fritsch, Uta A1 - Bronstert, Axel T1 - Quantifizierung des Einflusses von Landnutzung und dezentraler Versickerung auf die Hochwasserentstehung Y1 - 2001 SN - 3-503-06021-9 ER - TY - JOUR A1 - Bronstert, Axel A1 - Fritsch, Uta A1 - Leonhardt, H. A1 - Niehoff, Daniel T1 - Quantifizierung des Einflusses von Landnutzungs- und Klimaänderungen auf die Hochwasserentstehung am Beispiel ausgewählter Flussgebiete Y1 - 2001 ER - TY - JOUR A1 - Niehoff, Daniel A1 - Fritsch, Uta A1 - Bronstert, Axel T1 - Land-use impacts on storm-runoff generation : scenarios of land-use change and simulation of hydrological response in a meso-scale catchment in SW-Germany Y1 - 2002 ER - TY - JOUR A1 - Wang, Zhenyu A1 - Fritsch, Daniel A1 - Berendts, Stefan A1 - Lerch, Martin A1 - Breternitz, Joachim A1 - Schorr, Susan T1 - Elucidation of the reaction mechanism for the synthesis of ZnGeN2 through Zn2GeO4 ammonolysis JF - Chemical science / RSC, Royal Society of Chemistry N2 - Ternary II-IV-N-2 materials have been considered as a promising class of materials that combine photovoltaic performance with earth-abundance and low toxicity. When switching from binary III-V materials to ternary II-IV-N-2 materials, further structural complexity is added to the system that may influence its optoelectronic properties. Herein, we present a systematic study of the reaction of Zn2GeO4 with NH3 that produces zinc germanium oxide nitrides, and ultimately approach stoichiometric ZnGeN2, using a combination of chemical analyses, X-ray powder diffraction and DFT calculations. Elucidating the reaction mechanism as being dominated by Zn and O extrusion at the later reaction stages, we give an insight into studying structure-property relationships in this emerging class of materials. Y1 - 2021 U6 - https://doi.org/10.1039/d1sc00328c SN - 2041-6539 VL - 12 IS - 24 SP - 8493 EP - 8500 PB - Royal Society of Chemistry CY - Cambridge ER -