Density Functional Theory Calculation on Electronic, Elastic, and Optical Properties of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures

Abstract

Electronic, elastic, and optical properties of defect-chalcopyrite semiconductors ZnIn₂Te₄ and HgIn₂Te₄ were investigated through density functional theory calculations employing the local density approximation (LDA). The computed energy bandgaps for ZnIn₂Te₄ and HgIn₂Te₄ are 1.398 eV and 1.101 eV, respectively, revealing an indirect bandgap behavior. Elastic parameters and Debye temperature were examined under pressures of 0, 5, 10, 13, and 14 GPa. Results suggest that both semiconductors exhibit covalent behavior at 0 GPa, transitioning to ionic behavior at higher pressures. Optical parameters were also analyzed within an energy range of 0 eV to 15 eV under pressures of 0, 5, 10, and 13 GPa. The calculations indicate mechanical stability for these semiconductors up to 13 GPa, becoming unstable at 14 GPa. Comparison with available experimental and reported data at 0 GPa demonstrates reasonable agreement. Furthermore, this study provides the values of these parameters at 5, 10, 13, and 14 GPa pressures for the first time.