Ab initio calculation of structural and electronic properties of 3c-Silicon Carbide: Density functional theory calculations

Abstract

Silicon Carbide has become one of the promising materials that can be used for electronicand optical applications. This is as a result of its superior properties among them structural, thermal, chemical, electronic and mechanical. This work reports both the structural such as bond length, lattice parameter and electronic properties of cubic Silicon Carbide (3C). The theoretical calculations were carried out using an ab initio approach based on Density Functional Theory framework using Ultrasoft pseudopotential as implemented in Quantum ESPRESSO computer code. The lattice parameter was found to be overestimated by +0.66% when compared to the experimental value of 8.24 Bohr while the bulk modulus was underestimated by 11.91%. Cubic Silicon Carbide was found to have an indirect band gap of 1.34 eV between W and K and L and W which is underestimated by the Density Functional Theory calculations.