Physical Properties of CsSnM₃(M = Cl, Br, I): A First Principle Study

Abstract

First principle calculations are carried out to investigate the structural, electronic and optical properties of cubic perovskites CsSnM3 (M = Cl, Br, I). The theoretically calculated lattice constants are found to be in good agreement with the experimentally measured values as compared to previous calculations. It is found that these perovskites are direct band gap semiconductors. The electrons densities reveal strong ionic bonding between Cs and halide cations while strong covalent bonding between Sn and halide cations. Optical properties of these compounds like real and imaginary parts of the dielectric functions, refractive indices, extinction coecients, reectivities, optical conductivities and absorption coecients are calculated. The direct band gap nature and high absorption power of these compounds in the infrared, visible and ultraviolet energy range predicts that these perovskites can be used in optical and optoelectronic devices working in this range of the spectrum.