Isosymmetric compression of cubic halide perovskites $$\mathrm{ABX}_{3}$$ ($$A=K, Rb, Cs$$; $$B=Ge, Sn, Pb$$ 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 $$\mathrm{ABX}_{3}$$ ABX 3 ($$A=K, Rb, Cs$$ A = K , R b , C s ; $$B=Ge, Sn, Pb$$ B = G e , S n , P b and $$X=Cl,Br,I$$ X = C l , B r , 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.