Structural, electronic, optical, elastic and thermal properties of ZnXAs2 (X = Si and Ge) chalcopyrite semiconductors

Abstract

We report first principles calculations of solid state properties of ZnSiAs2 and ZnGeAs2 chalcopyrite semiconductors. The structural properties are calculated using a Full Potential Linearized Augmented Plane Wave method (FP-LAPW) of the Density Functional Theory (DFT). A Generalized Gradient Approximation (GGA) scheme proposed by Wu and Cohen (WC) has been chosen to calculate electronic and optical properties. Optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 30 eV. The elastic constants at equilibrium in tetragonal structure are also determined. Temperature effect on the volume, thermal expansion, heat capacity, Debye temperature, entropy, Gruneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures and pressures and the silent results were interpreted. Finally using semi-empirical relation, we determined the hardness of the materials which attributed to different covalent bonding strengths.