Electronic, Optical and Elastic Properties of Perovskite CsSnI$_{3-x}$Cl$_x$ (x = 0, 1, 2, 3): Using First Principles Study

Abstract

The structural, electronic, optical and elastic properties of perovskites of the $α$-, $β$- and $γ$-phase family CsSnI$_{3-x}$Cl$_x$ (x = 0, 1, 2, 3) are analyzed by ab initio methods using GGA, SCAN and HSE06. It is found that the lattice constants of CsSnI$_{3-x}$Cl$_x$ decrease with decreasing anion size from I to Cl, and when passing from CsSnI$_3$ to CsSnCl$_3$, the band gap width decreases slightly at the beginning and then increases. The optical characteristics were evaluated and it was found that the $α$-, $β$-phase of CsSnI$_{3-x}$Cl$_x$ at $x=1$ has a wide absorption range and high absorption coefficients compared to other Cl concentrations. The elastic constants of $α$-CsSnI$_{3-x}$Cl$_x$ perovskite have been calculated and their bulk moduli, shear moduli, sound velocities and Debye temperatures under pressure in the range from 0 to 30 GPa have been considered, with the external pressure induction increasing in steps of 5 GPa. These materials are found to be mechanically stable perovskites according to Born stability criteria and low bulk moduli. Thus, we predict that perovskites of the CsSnI$_{3-x}$Cl$_x$ family are good candidates for optical materials used in solar cells.