The electronic, thermodynamic, thermoelectric and optical properties of Ca(InP)2 compound: DFT study
摘要
This study investigates the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations. Ca(InP)2 is a compound with promising materials science and electronics applications. Using the density functional theory (DFT) with Generalized Gradient Approximation (GGA) and modified Becke–Johnson approximation (mBJ), we determine the band structure, density of states, and optical properties of Ca(InP)2. The results reveal that the Ca(InP)2 compound exhibits a direct band gap of 0 eV and 0.645 eV for PBE-GGA and GGA+mBJ, respectively. This direct band gap is found at the Γ point of the Brillouin zone, making it well suited for optoelectronic applications. Furthermore, we analyze the thermoelectric properties such as the Seebeck coefficient, the lattice thermal conductivity, and optical properties like dielectric function, absorption coefficient, conductivity, and extinction coefficient. Thermodynamic properties, including heat capacity and Debye temperature, are also calculated, providing a deeper understanding of the compound's thermal behavior. The findings of this study highlight the fundamental characteristics of Ca(InP)2 and offer valuable information for its potential use in electronic and optoelectronic devices. A comprehensive understanding of the electronic, optical, and thermodynamic properties of the Ca(InP)2 compound can serve as a guide for future experimental research and aid in the design of novel materials for a wide range of technological applications.