2023/11/01 by Amondulloi Burhonzoda, Burhonzoda, Amondulloi S., Dilshod Nematov +11
Engineering · Materials Science · #00A79 #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #J.2 #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography
paper · pdf · doi:10.48550/arxiv.2311.00786
openalex publication_date 2023/11/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.