Ab-initio calculation of ZnGeAs2 semiconductor

Abstract

The structural, electronic, optical and elastic properties of ZnGeAs2 semiconductor have been investigated using pseudopotential plane wave method within the density functional theory (DFT). The optimized lattice constants, energy gap and crystal field splitting parameter are calculated. The optical properties such as dielectric function, optical reflectivity,, extinction coefficient, absorption spectra, refractive index and electron energy loss spectrum have been studied. The values of bulk modulus (B), elastic constants (Cij), Young’s modulus (Y), Zener anisotropic factor (A), Poisson’s ratio (ν) and Debye temperature (ΘD) have been calculated. The calculated values of all these parameters are compared with the available experimental values and the values reported by different workers. A fairly good agreement has been found between them.