Related papers: Electronic Properties of Graphene Nanoribbon on Si…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
We investigate the impact of strain and adsorbed H adatoms on the magnetic properties of zigzag graphene nanoribbons (ZGNRs) using a combination of tight-binding and density functional theory methods for both, ferromagnetic (FM) and…
We have used molecular dynamics to calculate the thermal conductivity of symmetric and asymmetric graphene nanoribbons (GNRs) of several nanometers in size (up to ~4 nm wide and ~10 nm long). For symmetric nanoribbons, the calculated…
We study the transport properties, in particular, the thermoelectric figure of merit ZT of armchair graphene nanoribbons, AGNR-N (for N=4-12, with widths ranging from 3.7 to 13.6~\AA) through strain engineering, where N is the number of…
We investigate the transport properties of pristine zigzag-edged borophene nanoribbons (ZBNRs) of different widths, using the fist-principles calculations. We choose ZBNRs with widths of 5 and 6 as odd and even widths. The differences of…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
Gaussian deformation in graphene structures exhibits an interesting effect in which flower-shaped confinement states are observed in the deformed region [Carrillo-Bastos et al., Phys. Rev. B 90 041411 (2014)]. To exploit such a deformation…
We present calculations of electronic quantum transport in graphene nanoribbons with adsorbed H, F, OH and O, based on a tight binding model derived from extended Huckel theory. The relaxed atomic geometries of the adsorbates and graphene…
It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons.…
Properties in magnetic ordered states of graphene nanoribbons with zigzag shaped edges are investigated by applying mean-field approximation to the Hubbard model with on-site repulsion $U$. We observe that magnetic moments and critical…
Graphene nanoribbons (GNRs) exhibit a broad range of physicochemical properties that critically depend on their width and edge topology. While the chemically stable GNRs with armchair edges (AGNRs) are semiconductors with width-tunable band…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
We demonstrate the preparation of both armchair and zigzag epitaxial graphene nanoribbons (GNRs) on 4H-SiC using a polymer-assisted, sublimation growth method. Historically, the preparation of GNRs depended on the quality, or smoothness, of…
One of severe limits of graphene nanoribbons (GNRs) in future applications is that zigzag GNRs (ZGNRs) are gapless, so cannot be used in field effect transistors (FETs). In this paper, using tight-binding approach and first principles…
Recent experimental findings and theoretical predictions suggest that nitrogen-doped CVD-grown graphene may give rise to electronic band gaps due to impurity distributions which favour segregation on a single sublattice. Here we demonstrate…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
We show that the ground state of zigzag bilayer graphene nanoribbons is non-magnetic. It also possesses a finite gap, which has a non-monotonic dependence with the width as a consequence of the competition between bulk and strongly…
We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10…
Graphene nanoribbons (GNR) in mutually perpendicular electric and magnetic fields are shown to exhibit dramatic changes in their band structure and electron transport properties. A strong electric field across the ribbon induces multiple…
The thermoelectric properties of armchair graphene nanoribbons (AGNRs) with array characteristics are investigated theoretically using the tight-binding model and Green's function technique. The AGNR structures with array characteristics…