First-principles study on the elastic, electronic and optical properties of all-inorganic halide perovskite solid solutions of CsPb(Br_1−xCl_x)₃ within the virtual crystal approximation

Abstract

We investigate the variation of structural, elastic, electronic, and optical properties of all-inorganic bromide and chloride perovskite solid solutions of CsPb(Br1−xClx)3 using first-principles calculations within the virtual crystal approximation.

The Effect of Cesium Incorporation on the Vibrational and Elastic Properties of Methylammonium Lead Chloride Perovskite Single Crystals

“…The findings revealed that the lattice constants were 5.65 Å, 5.67 Å, and 5.64 Å, respectively. The lattice constants for MA x Cs 1−x PbCl 3 (x = 1, 0.9, 0.8, 0.7) are shown in Figure S4 alongside the theoretical lattice constant for x = 0 from the DFT calculation [ 38 ]. The smaller inorganic Cs cation (1.81 Å) compared to the larger organic MA cation (2.70 Å) [ 39 ] may have induced distortions in the cuboctahedral cavity, resulting in a general shrinkage of the cell parameters and a subsequent decrease in the lattice constant with increasing Cs concentration.…”

Engineering Specific Mo–O Bond Stretching to Activate Lattice Oxygen in V-Doped Bi2MoO6 for Enhanced Oxidative Dehydrogenation of 1-Butene

“…Ultrasoft pseudopotentials were adopted, and a 3 × 3×3 k -point grid was employed to sample the Brillouin zone. Substituting V for Mo was described by virtual crystal approximation. , The geometry optimization was converged until the maximum force was less than 0.03 eV Å –1 and the energy change was less than 10 –5 eV …”

“…Substituting V for Mo was described by virtual crystal approximation. 40,41 The geometry optimization was converged until the maximum force was less than 0.03 eV Å −1 and the energy change was less than 10 −5 eV. 42 1a).…”