Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI3−xBrx for solar cell applications: first-principles study

Abstract In this study, structural, electronic, optical and elastic properties of CsSnI 3−x Br x perovskites are investigated by full potential linearized augmented plane wave method (FP-LAPW) with exchange correlation functionals GGA-PBE and GGA-mBJ as implemented in Wien2k. The calculated structural parameters for all compositions are in good correlation with literature. The band structures and density of states (DOS) are calculated by GGA which indicated that all these alloys have direct band gap. Furthermore, the band gaps are also calculated by employing modified Beck-Johnson’s (mBJ) exchange potential. The obtained band gaps with this method are found to be improved as compared to GGA. The calculated optical parameters show that these materials have the competency for light absorption and to retain it. These characteristics make them promising materials for solar cell applications. The elastic constants have also been calculated which revealed that all these compounds have ductile nature. The mixed halide contents are pioneered in this study and therefore, no data is in hand for estimation.