SKM 2021 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 19: Poster Session IV
HL 19.15: Poster
Donnerstag, 30. September 2021, 13:30–16:30, P
The interfacial (electronic) structure of InP(001) in contact with electrolytes from computational spectroscopy — Vibhav Yadav, Margot Guidat, Mario Löw, Jongmin Kim, and •Matthias M. May — Institute of Theoretical Chemistry, Universität Ulm, Ulm, Germany
The relevance of controlling the electrochemical interface of InP derived materials for energy-conversion has already been established [1]. A tandem structure with the ternary compound, AlInP, in contact with the electrolyte showed 19%, solar-to-hydrogen efficiency [2]. In practical applications under operating conditions, a surface in contact with water oxidizes by insertion or substitution. This leads to surface polymerisation: formation of POx and In2O3. These species improve the stability of the surface and reduce surface charge-carrier recombination. Therefore, an investigation of the interfacial properties is crucial. In this computational work, we model the electrochemical interface, using first-principles calculations, in accordance with previous experimental studies. Using this model, we will probe the electrochemical double layer region to take into account the electric field fluctuations during a molecular dynamics simulation: simulating open circuit conditions. We develop a methodology, enabling the understanding of surface processes, by means of computational reflection anisotropy spectroscopy (RAS) results. Finally, we compare our results with experiments to derive a comprehensive understanding.
[1] O. Khaselev, et al. Science 280, 425 (1998).
[2] M. M. May, et al. Nat. Commun. 6, 8286 (2015).