First principle study of structural, electronic and vibrational properties of 3C-SiC

Abstract

The silicon carbide is one of the third-generation wide band gap semiconductor materials having broad range of industrial applications. In this work, the study of phase stability, structural, electronic and vibrational properties for cubic phase of silicon carbide is made using Density Functional Theory (DFT) and density functional perturbation theory (DFPT) within generalized gradient approximation (GGA). The Phase transition from zinc blende to rocksalt phase has been found to be at 71.5 GPa and structural properties of both these phases has been computed. A detailed description of the electronic band structure, phonon dispersion curve, total and partial density of states has been made for zinc blende structure of SiC. The present results are found to be in agreement with available experimental and theoretical results.