An ab-initio insight computation of structural, electronic and optical properties of Na-doped CsSrF3 fluoro-perovskite for optoelectronic applications

Bilal Ahmed,Muhammad Bilal Tahir, Akmal Ali,Muhammad Sagir, H.I. Elsaeedy,Hussein Alrobei,Meshal Alzaid

INORGANIC CHEMISTRY COMMUNICATIONS（2023）

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摘要

•CsSrF3 Fluoro-Perovskite has been investigated using Density Functional Theory (DFT).•Na-doping results in the reduction of band-gap.•CsSrF3 halide perovskite are found to be energetically, mechanically and dynamically stable.•The electronic analysis showed that the studied compound is semiconductor.

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关键词

Density functional theory,Fluoro-Perovskites,Supercell doping,Mechanical stability

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