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
Aneer Lamichhane, Nuggehalli M. Ravindra
Abstract
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 $$\mathrm{ABX}_{3}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>ABX</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> ( $$A=K, Rb, Cs$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>A</mml:mi> <mml:mo>=</mml:mo> <mml:mi>K</mml:mi> <mml:mo>,</mml:mo> <mml:mi>R</mml:mi> <mml:mi>b</mml:mi> <mml:mo>,</mml:mo> <mml:mi>C</mml:mi> <mml:mi>s</mml:mi> </mml:mrow> </mml:math> ; $$B=Ge, Sn, Pb$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>B</mml:mi> <mml:mo>=</mml:mo> <mml:mi>G</mml:mi> <mml:mi>e</mml:mi> <mml:mo>,</mml:mo> <mml:mi>S</mml:mi> <mml:mi>n</mml:mi> <mml:mo>,</mml:mo> <mml:mi>P</mml:mi> <mml:mi>b</mml:mi> </mml:mrow> </mml:math> and $$X=Cl,Br,I$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>X</mml:mi> <mml:mo>=</mml:mo> <mml:mi>C</mml:mi> <mml:mi>l</mml:mi> <mml:mo>,</mml:mo> <mml:mi>B</mml:mi> <mml:mi>r</mml:mi> <mml:mo>,</mml:mo> <mml:mi>I</mml:mi> </mml:mrow> </mml:math> ), 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.