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 $\alpha$-, $\beta$- and $\gamma$-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 $\alpha$-, $\beta$-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 $\alpha$-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.