Isosymmetric compression of cubic halide perovskites ABX 3 (A= K, Rb, Cs ; B= Ge, Sn, Pb and X= Cl, Br, I )-influence of cation–anion exchange: a first principle study

Abstract

Halide perovskites are potential candidates for their use in solar cells. In this study, an investigation of the structural, mechanical and electro-optical properties of ABX 3 (A= K, Rb, Cs; B= Ge, Sn, Pb and X= Cl, Br, I), under isosymmetric compression, is presented. All the calculations are performed with generalized gradient approximation schemes. We have examined the effect of cation and anion substitution on their overall properties.