First-principles studies of the electronic and optical properties of 6H–SiC

Abstract

We study the electronic and optical properties of hexagonal 6H–SiC crystal, using ab initio full potential augmented plane wave method. The density of states (DOS) and band structure are presented based on local density function theory. From the electronic structure calculation, the imaginary part of the dielectric function has been obtained directly using the joint DOS and the optical matrix elements. With band gap correction, the real part of dielectric function can be derived from the imaginary part by the Kramers–Kronig relationship. The reflectivity for normal incidence is also calculated. The resulting spectrum is in good agreement with available experimental data in a wide energy range.