First-principles study of the electronic structure and optical properties of defect chalcopyrite CdGa2Te4

The electronic and optical properties of the defect chalcopyrite CdGa2Te4 compound are studied based on the first-principles calculations. The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound. The optical properties, including complex dielectric function, absorption coefficient, refractive index, reflectivity, and loss function, and the origin of spectral peaks are analysed based on the electronic structures. The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range. (atomic and molecular physics)