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.

20 pages, 13 figures, 6 tables