Energy of substitution of atoms in the epitaxial graphene-buffer layer-SiC substrate system

Abstract

The binding energy of atom X (X = B, Al, Ga, In, N, P, As, Sb) substituting for carbon atoms in single-layer graphene, a buffer layer, and on the \(\left( {000\bar 1} \right)\) surface of SiC substrate or for a silicon atom on the (0001) surface of SiC substrate has been studied by the Harrison bond-orbital method. In terms of a simple model based on atomic radii, the contribution of the strain energy due to relaxation of an impurity bond has been considered. The expressions have been obtained for the difference between the energies of substitution for a carbon atom in the buffer layer and in single-layer graphene and in the case of substitution for silicon and carbon atoms on the SiC-substrate surface.