First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

Abstract

First-principle calculations of electronic, elastic, and optical properties for ZnIn2Te4 and HgIn2Te4 defect-chalcopyrite semiconductors have been performed using local density approximation (LDA). Computed energy bandgaps are 1.398 eV and 1.101 eV, respectively, for ZnIn2Te4 and HgIn2Te4, which show the indirect bandgaps behavior. Elastic parameters and Debye temperature have also been investigated at 0, 5, 10, 13, and 14 GPa pressures. Calculated results indicate that both semiconductors are covalent in nature at 0 GPa and become ionic afterward. Optical parameters have also been examined under 0, 5, 10, and 13 GPa in the energy span of 0 eV to 15 eV. The calculated values indicate that these semiconductors are mechanically stable up to 13 GPa and become unstable at 14 GPa. The Calculated values of all parameters are compared with the available experimental and reported values at 0 GPa. A reasonable agreement has been obtained between them. The values of these parameters at 5, 10, 13, and 14 GPa pressures are reported for the first time.