First Principles Analysis of Crystal Structure, Electronic and Optical Properties of CsSnI_3–xBr_x Perovskite for Photoelectric Applications

Abstract: The crystal structure, electronic and optical properties of lead-free mixed halide inorganic perovskites, CsSnI_3–xBr_x (x = 0, 1, 2, 3), were studied within the framework of density functional theory. The effective electron-electron exchange correlation functional and, modified Becke–Johnson potential, were used for calculations of electronic and optical properties. The calculated optical parameters and the density of electronic states indicate that the CsSnI_3–xBr_x system has a property favorable for application in solar cells.