Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI_3−xBr_x for solar cell applications: first-principles study

Abstract

In this study, structural, electronic, optical and elastic properties of CsSnI 3−x Br x perovskites are investigated by full potential linearized augmented plane wave method (FP-LAPW) with exchange correlation functionals GGA-PBE and GGA-mBJ as implemented in Wien2k. The calculated structural parameters for all compositions are in good correlation with literature. The band structures and density of states (DOS) are calculated by GGA which indicated that all these alloys have direct band gap. Furthermore, the band gaps are also calculated by employing modified Beck-Johnson's (mBJ) exchange potential. The obtained band gaps with this method are found to be improved as compared to GGA. The calculated optical parameters show that these materials have the competency for light absorption and to retain it. These characteristics make them promising materials for solar cell applications. The elastic constants have also been calculated which revealed that all these compounds have ductile nature. The mixed halide contents are pioneered in this study and therefore, no data is in hand for estimation.

Intrinsically Low Thermal Conductivity in the n-Type Vacancy-Ordered Double Perovskite Cs2SnI6: Octahedral Rotation and Anharmonic Rattling

“…Inset of (a) displays the C p / T 3 vs T plot exhibiting a boson-like peak. DFT-calculated (b) bulk modulus and (c) shear modulus of Cs 2 SnI 6 in comparison with other low thermally conductive metal chalcogenides and all-inorganic metal halide perovskites. ,− …”

The effect of metal substitution in CsSnI3 perovskites with enhanced optoelectronic and photovoltaic properties

“…In a single halide perovskites material, phase stability is calculated by the tolerance equation. 35 where, R A , R B, and R X are represented for the ionic radius of A, B, and I atoms. For stability, the tolerance factor range must be lying in between 0.813 to 1.107.…”

Data-driven design of novel halide perovskite alloys

“…A quick survey of more than 50 journal articles 22–79 on ABX 3 halide perovskites with mixed compositions ( i.e. , alloying at A, B, and/or X sites) revealed that (a) 66% reported experimental data and 44% reported computational properties; (b) 44% involved A-site mixing, 44% involved B-site mixing, and 52% involved X-site mixing; and (c) a wide variety of properties such as band gaps, effective masses, exciton binding energies, photoluminescence spectra, and photon conversion efficiencies are studied and reported.…”