Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX3 (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study

Abstract Halide base perovskite LiCdX 3 (X = F, Cl) is tested by CASTEP (Cambridge Serial Total Energy Package) based on density function theory (DFT). The presented discussion is to explore the structural, electronic, and optical properties of LiCdX 3 (X = F, Cl). The calculated values of the lattice parameter are found to be 3.8 Å and 5.27 Å of LiCdF 3 and LiCdCl 3 respectively. The ideal structure of LiCdX 3 (X = F, Cl) is cubic and dynamically stable. Electronic properties show that materials are semiconductors. The results from band structure are further evaluated by the total and partial density of states. The partial and total density of states confirms the degree of localization of electrons. In optical properties, the highest absorption coefficient is observed in LiCdCl 3 . The material is half metallic and has a narrow indirect band gap which may be used in photovoltaic applications.