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Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in zigzag SiC nanoribbons is originated from the unpaired electrons localized on the ribbon edges. Interestingly, the zigzag nanoribbons narrower than $sim$4 nm present half-metallic behavior. Without the aid of external field or chemical modification, the metal-free half-metallicity predicted for narrow SiC zigzag nanoribbons opens a facile way for nanomaterial spintronics applications.
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In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our theoretical results show that the energy gaps are highly tunable by controlling the widths of AGNRs and addends. The most interesting finding is that N-passivated AGNRs with various widths are metallic due to the unique electronic features of N-N bonds. This property change of AGNRs (from semiconducting to metallic) is important in developing graphene-based devices.
We present electronic structure calculations of few-layer epitaxial graphene nanoribbons on SiC(0001). Trough an atomistic description of the graphene layers and the substrate within the extended H{u}ckel Theory and real/momentum space projections we argue that the role of the heterostructures interface becomes crucial for the conducting capacity of the studied systems. The key issue arising from this interaction is a Fermi level pinning effect introduced by dangling interface bonds. Such phenomenon is independent from the width of the considered nanostructures, compromising the importance of confinement in these systems.
We have studied the electronic structure of the interface between 6H-SiC{0001} and graphite. On n-type and p-type 6H-SiC(0001) we observe Schottky barriers of Phi_b,n^Si= 0.3+-0.1eV and Phi_b,p^Si=2.7+-0.1eV, respectively. The observed barrier is face specific: on n-type 6H-SiC(000-1) we find Phi_b,n^C=1.3+-0.1eV. The impact of these barriers on the electrical properties of metal/SiC contacts is discussed.
We review progress in developing epitaxial graphene as a material for carbon electronics. In particular, improvements in epitaxial graphene growth, interface control and the understanding of multilayer epitaxial graphenes electronic properties are discussed. Although graphene grown on both polar faces of SiC is addressed, our discussions will focus on graphene grown on the (000-1) C-face of SiC. The unique properties of C-face multilayer epitaxial graphene have become apparent. These films behave electronically like a stack of nearly independent graphene sheets rather than a thin Bernal-stacked graphite sample. The origin of multilayer graphenes electronic behavior is its unique highly-ordered stacking of non-Bernal rotated graphene planes. While these rotations do not significantly affect the inter-layer interactions, they do break the stacking symmetry of graphite. It is this broken symmetry that causes each sheet to behave like an isolated graphene plane.
On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons of controlled topologies and widths. However, whether and to which degree structural disorder occurs in the resulting samples is a crucial issue for prospective applications that remains to be explored. Here, we experimentally identify missing benzene rings at the edges, which we name bite defects, as the most abundant type of disorder in armchair nanoribbons synthesized by the bottom-up approach. First, we address their density and spatial distribution on the basis of scanning tunnelling microscopy and find that they exhibit a strong tendency to aggregate. Next, we explore their effect on the quantum charge transport from first-principles calculations, revealing that such imperfections substantially disrupt the conduction properties at the band edges. Finally, we generalize our theoretical findings to wider nanoribbons in a systematic manner, hence establishing practical guidelines to minimize the detrimental role of such defects on the charge transport. Overall, our work portrays a detailed picture of bite defects in bottom-up armchair graphene nanoribbons and assesses their effect on the performance of carbon-based nanoelectronic devices.
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