Origins of anomalous electronic structures of epitaxial graphene on silicon carbide
Abstract
On the basis of first-principles calculations, we report that a novel interfacial atomic structure occurs between graphene and the surface of silicon carbide, destroying the Dirac point of graphene and opening a substantial energy gap there. In the calculated atomic structures, a quasi-periodic 6× 6 domain pattern emerges out of a larger commensurate 63×63R30 periodic interfacial reconstruction, resolving a long standing experimental controversy on the periodicity of the interfacial superstructures. Our theoretical energy spectrum shows a gap and midgap states at the Dirac point of graphene, which are in excellent agreement with the recently-observed anomalous angle-resolved photoemission spectra. Beyond solving unexplained issues of epitaxial graphene, our atomistic study may provide a way to engineer the energy gaps of graphene on substrates.