Study on Electronic Structure and Optical Properties of 21R-SiC Polytype

Abstract

The density functional theory based on first-principles plane wave ultrasoft pseudopotential method is adopted to study the electronic structure and the optical linear response function of 21R-SiC. The calculated data include the lattice parameter, the energy band structure, the density of states, the electric charge density, the complex dielectric function and the absorption coefficient, theoretically giving the relationship between the electronic structure and the optical properties of 21R-SiC. The dielectric function and the extinction coefficient of 21R-SiC are investigated by using the calculated energy band structure to provide the theoretical basis for the design and application of 21R-SiC photoelectric material. At the same time, the calculating result also provides the possibility for us to accurately monitor and control the growth process of SiC material.