Calculating the band structure of 3C-SiC using sp[superscript 3]d[superscript 5]s* + ∆ model

Abstract

We report on a semiempirical tight-binding model for 3C-SiC including the effect of sp[superscript 3]d[superscript 5]s* orbitals and spin–orbit coupling (∆). In this work, we illustrate in detail the method to develop such a model for semiconductors with zincblende structure, based on Slater–Koster integrals, and we explain the optimization method used to fit the experimental results with such a model. This method shows high accuracy for the evaluation of 3C-SiC band diagram in terms of both the experimental energy levels at high symmetry points and the effective masses. Keywords: Semiempirical tight-binding, Electronic band structure, SiC