Optics and Photonics Society of Iran

 In this study, the electronic and optical properties of chalcopyrite CdSiP₂ have been investigated in the framework of density functional theory (DFT) using GGA-WC and B3LYP functionals. The electronic properties included band structure and density of states, and optical properties included dielectric function, absorption coefficient, refractive index and extinction coefficient, and reflectance have been calculated and the results are compared with experimental data. The results show that despite the fact that the hybrid B3LYP functional provides more accurate band structure profile, the GGA-WC functional can be successfully used to estimate the optical properties of CdSiP₂.