Berlin 2018 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 13: Poster Session I

HL 13.37: Poster

Montag, 12. März 2018, 17:30–19:30, Poster B

Computational Screening of Ternary Selenides for Water Splitting — •Estefanía Garijo, Mohnish Pandey, and Karsten Wedel Jacobsen — Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK-2800 Kogens Lyngby, Denmark

Photoelectrochemical water splitting is one of the possible solutions for efficient production of sustainable fuels. However, a suitable large band-gap photoabsorber that matches silicon in the so-called tandem cell has not been identified yet. Here, we present a large survey of ternary selenides in the stoichiometry ABSe₃, with A and B metal atoms. In our screening study, key properties, such as stability, photoabsorption, carrier mobility and defects are evaluated step-wise, so that the resulting computationally expensive descriptors are only evaluated for those candidates that have been identified as promising in previous, less expensive steps.