Initial stage of the epitaxial assembly of graphene from silicon carbide and its simulation by semiemprical quantum chemical methods: Carbon face

Abstract

The epitaxial growth of graphene on a singular carbon face of silicon carbide is simulated by semiempirical quantum chemical methods. It is shown that the main regularities of the growth of graphene on such a face, i.e., the sequence of surface reconstructions with a short spatial period (2 × 2) → (3 × 3) → graphene, are exhibited naturally during the analysis of various paths of graphene assembly and seeking the most probable path.