Atomic and Electronic Structure of SiC Surfaces from ab-initio Calculations

Abstract

We briefly review recent results of first-principles electronic structure calculations of polar and nonpolar surfaces of cubic and hexagonal SiC polytypes. The structural properties of these systems as resulting from ab-initio total energy and grand canonical potential calculations are presented. A general picture of the surface relaxation and reconstruction behaviour derives from these results. Electronic properties of prototype surfaces are presented, as well. The theoretical results are discussed in comparison with available atomic and electronic structure data from experiment. The systems addressed, in particular, comprise (110), (001), (101-0) and (0001) surfaces of β- and α-SiC, respectively.