Dresden 2017 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Fundamentals of Perovskite Photovoltaics III (joint session CPP/DS/HL)

CPP 20.9: Talk

Tuesday, March 21, 2017, 12:00–12:15, ZEU 222

Computational serach for sulphide perovskites for solar energy conversion application — •Korina Kuhar, Mohnish Pandey, Kristian Sommer Thygesen, and Karsten Wedel Jacobsen — Center for Aromic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK * 2800 Kgs. Lyngby, Denmark

Oxide perovskites are in general known to be wide band gap semiconductors which hampers their use for visible light absorption. However, recent experiments on the synthesis of inorganic sulphide perovskites, for example BaZrS3[1] and SrZrS3[2], with band gaps of 1.7 ev and 0.8-1 eV, respectively, show that sulphur is a possible supstitution to oxygen in inorganic perovskites to lower their band gaps. Several binary, ternary and quaternary sulphides are already known to have relevant band gaps. We perform a systematic investigation of the class of ABS3 compounds in eight phases using Density Functional Theory (DFT). The screening procedure applied is based on simple criteria such as stability, band gap in the visible part of the solar spectrum, high charge mobility and small tendency of the material to form defects. Finally we report a set of sulphide perovskites we found to be stable and have interesting properties for use as solar energy conversion materials.

1. DOI: 10.1021/acs.chemmater.5b04213 2. DOI: 10.1016/j.solidstatesciences.2005.02.010