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

Density functional theory computations were implemented on pure and Na-doped cubic CsSrF₃ to investigate its structural, electronic and optical characteristics as a probable well-designed compound in the perovskite family. Pure material optimization resulted in a lattice parameter of 4.83 Å, which is in superb covenant with the reported value. Doping CsSrF₃ with varying amounts of sodium resulted in cubic phase alteration into pseudo-cubic tetragonal. The direct bandgap of pure CsSrF₃ was measured to be 5.66 eV. The band gap was slightly shrunk as a result of changes in sodium concentration. Doping CsSrF₃ with Na at Cs sites not only modifies the material's electronic properties, but also its optical ones. Changes were made to both the refractive index and the pure dielectric function. The theoretical foundation laid by this fluoride-type material can be used to inform the development of next-generation, high-performance ABX₃-type optoelectronic materials.