The structural, electronic, optical and elastic properties of perovskites of the α-, β- and γ-phase family CsSnI3−xClx (x = 0, 1, 2, 3) are analyzed by ab initio methods using GGA, SCAN and HSE06. It is found that the lattice constants of CsSnI3−xClx decrease with decreasing anion size from I to Cl, and when passing from CsSnI3 to CsSnCl3, 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 CsSnI3−xClx at x=1 has a wide absorption range and high absorption coefficients compared to other Cl concentrations. The elastic constants of α-CsSnI3−xClx 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 CsSnI3−xClx family are good candidates for optical materials used in solar cells.
@article{arxiv.2311.00786,
title = {Electronic, Optical and Elastic Properties of Perovskite CsSnI$_{3-x}$Cl$_x$ (x = 0, 1, 2, 3): Using First Principles Study},
author = {Amondulloi S. Burhonzoda and Dilshod D. Nematov and Mekhrdod S. Kurboniyon and Umar Zafari and Kholmirzo T. Kholmurodov and Tomoyuki Yamamoto and Farhod Shokir},
journal= {arXiv preprint arXiv:2311.00786},
year = {2023}
}