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 quasiperiodic 6x6 domain pattern emerges out of a larger commensurate 6 sqrt [3] x 6 sqrt [3]R30 degrees 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 in epitaxial graphene, our atomistic study may provide a way to engineer the energy gaps of graphene on substrates.

Electron–electron and electron–phonon interactions are two major driving forces that stabilize various charge-ordered phases of matter. In layered compound 1T-TaS2, the intricate interplay between the two generates a Mott-insulating ground state with a peculiar charge-density-wave (CDW) order. The delicate balance also makes it possible to use external perturbations to create and manipulate novel phases in this material. Here, we study a mosaic CDW phase induced by voltage pulses, and find that the new phase exhibits electronic structures entirely different from that of the original Mott ground state. The mosaic phase consists of nanometre-sized domains characterized by well-defined phase shifts of the CDW order parameter in the topmost layer, and by altered stacking relative to the layers underneath. We discover that the nature of the new phase is dictated by the stacking order, and our results shed fresh light on the origin of the Mott phase in 1T-TaS2.

The intensity ratio between two major Raman bands in graphene is one of the most important information for physics of graphene and has been believed to represent various intrinsic properties of graphene without critical assessment of extrinsic effects. We report a micro Raman spectroscopy study on the Raman intensity ratio of the 2D band to the G Raman band of graphene varying the thickness of dielectric layers (SiO 2 ) underneath it. The ratio is shown to change by almost 370% when the thickness is varied by 60%. The large variation in the ratio is well explained by theoretical calculations considering multiple Raman scattering events at the interfaces. Our analysis shows that the interference effect is critical in extracting the intrinsic 2D to G intensity ratio and therefore must be taken into account in extracting various physical properties of graphene from Raman measurements.

Negative differential resistance (NDR) was recently observed in carbon nanotube junctions just before breaking and hypothesized to arise from the formation of monatomic carbon wires in the junction. Motivated by these results, a first-principles scattering-state approach, based on density functional theory, is used to study the transport properties of carbon chains covalently connecting metallic carbon nanotube leads at finite bias. The I- V characteristics of short carbon chains are predicted to exhibit even-odd behavior, and NDR is found for both even and odd chain junctions in our calculations.