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ABSTRACT First‐principles calculations with density functional theory are used to study the structural, electronic, and optical properties of Ca 3 PBr x I 3‐x (x = 0, 1, 2, and 3) using both GGA‐PBE functionals with and without the Spin‐orbit coupling effect. The structural analysis shows that bond lengths and the lattice constant both reduce as Br doping increases because Br atoms have a smaller radius than I. Researchers found that the band gap is increased as the amount of Br is increased, which demonstrates that the Ca 3 PBr x I 3‐x (x = 0, 1, 2, and 3) exhibit adjustable electronic properties. It can be seen from DOS that Br p‐states are significant near the bottom of the valence band, helping to strengthen the overlap between bands. According to optical tests, the reaction and absorption of light in the structure are influenced by the Br content and the applied strain on the material. Replacing iodine in the chemical compound Ca 3 PBr x I 3‐x (x = 0, 1, 2, and 3) with bromine raises the stiffness and makes the structure stronger. The results prove that the properties of Ca 3 PBr x I 3‐x (x = 0, 1, 2, and 3) compounds, such as structure, electronics, and stiffness, can be adjusted with controlled halide swaps and exposed to external strain.
Apurba et al. (Fri,) studied this question.