WEB Electronic Structures of Oxide PerovskiteThursday (24.09.2020) 17:05 - 17:20 M: Modelling and Simulation 1 Part of:
The stability of halide-base perovskite base solar cell [H. Röhm et. al. , Adv. Mater. 2019, 26,1806661] is the main barrier for the wide application and the toxicity of lead hinders the future of commercial used of perovskite. One of the alternatives is oxide-base perovskite that also have high ferroelectric properties. Ab initio base screening was used to understand the semiconductor properties of oxide-base perovskite with different limit of doping. The electronic properties of the compounds are studied within DFT and effective medium mean field approach. Screening of materials from available database with more accurate hybrid functional DFT was performed to narrow down the candidates of oxide-perovskite for ceramic solar cell design.