DENSITY FUNCTIONAL THEORY STUDIES OF ELECTRONIC AND THERMAL PROPERTIES OF ZNSIP SEMICONDUCTOR

Abstract

First principles calculation within density functional theory (DFT) has been used to calculate the electronic, optical and thermal properties of ZnSiP2 chalcopyrite semiconductor. The result of band structure, total density of state (DOS) and partial density of state (PDOS) have been discussed. The dielectric constant, refractive index, reflectivity, absorption coefficients, extinction coefficient and loss function have been presented in energy range of 0-25 eV. The values of melting point, Debye temperature, heat of formation and bulk modulus have been calculated. The calculated values of these parameters are in good agreement with the experimental values and the value reported by previous researchers.