Unveiling the potential of Ca₃PBr₃ perovskite for solar applications: A study of structural, mechanical, electronic and optical properties

Abstract

Perovskite materials have garnered significant interest because of their remarkable structural, electronic and optical properties which make them highly suitable choice for various applications. This work provides a thorough analysis of the Ca₃PBr₃ perovskite using Quantum ATK tool while employing density functional theory (DFT) approximations. The results from this study provide the electronic characteristics of the material, particularly its ability to conduct electricity. The calculated lattice constant of the material is 5.96 Å. The objective of the research is to investigate the impact of Ca₃PBr₃'s structural, mechanical, electronic, and optical properties using first-principles density functional theory. Ca₃PBr₃ has been found to possesses direct band gap of 1.682 eV. The LCAO calculator was employed to analyse the characteristics using the GGA (Generalized Gradient Approximation) and PBE (Perdew–Burke–Ernzerhof) functionals. In order to evaluate the structural characteristics, it is essential to determine the lattice parameter (a), atomic locations and density of states (DOS), elastic constants (C₁₁, C₁₂, and C₄₄), together with the bulk, shear and Young's moduli. The Ca₃PBr₃ material has been found to exhibit optical properties, with a calculated reflectivity of 0.044. Furthermore, the material's susceptibility is 2.2831. In addition to its capability to alter optical properties, this makes Ca₃PBr₃ an additional possibility that is interesting for use in optical systems.