相关论文: Ordered Semiconducting Nitrogen-Graphene Alloys

We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…

Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…

Exercising direct control over the unusual electronic structures arising from quantum confinement effects in graphene nanoribbons (GNRs) - atomically defined quasi one-dimensional (1D) strips of graphene - is intimately linked to geometric…

The ultimate surface exposure provided by graphene monolayer makes it the ideal sensor platform but also exposes its intrinsic properties to any environmental perturbations. In this work, we demonstrate that the charge carrier density of…

We show by first-principles calculations that p-doped graphane is a conventional superconductor with a critical temperature (Tc) above the boiling point of liquid nitrogen. The unique strength of the chemical bonds between carbon atoms and…

Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in…

Unimolecular current rectifiers are fundamental building blocks in organic electronics. Rectifying behavior has been identified in numerous organic systems due to electron-hole asymmetries of orbital levels interfaced by a metal electrode.…

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…

Inducing a robust long-range magnetic order in diamagnetic graphene remains a challenge. While nitrogen-doped graphene is reported to be a promising candidate, the corresponding exchange mechanism endures unclear and is essential to tune…

Coherent one photon ($2 \omega$) and two photon ($ \omega$) electronic excitations are studied for graphene sheets and for carbon nanotubes using a long wavelength theory for the low energy electronic states. For graphene sheets we find…

We numerically compute the density of states (DOS) of interacting disordered zigzag graphene nanoribbon (ZGNR) having midgap states showing $e/2$ fractional edge charges. The computed Hartree-Fock DOS is linear at the critical disorder…

Graphene nanoribbons (GNRs) are promising two-dimensional materials with various technological applications, in particular for the armchair GNR families that have a semiconductor character. Recently, methods that allowed for the control of…

Obtaining a robust superconducting state in atomically precise nanographene (NG) structures by proximity to a superconductor could foster the discovery of topological superconductivity in graphene. On-surface synthesis of such NGs has been…

In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…

Active sites and catalytic mechanism of nitrogen-doped graphene in oxygen reduction reaction (ORR) have been extensively studied but are still inconclusive, partly due to the lack of an experimental method that can detect the active sites.…

The spin dependent charge transport in zigzag graphene nanoribbons (ZGNRs) has been investigated by the nonequilibrium Green's function method combined with the density functional theory at the local spin density approximation. The current…

Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…

Substituting heteroatoms and non-benzenoid carbons into nanographene structure offers an unique opportunity for atomic engineering of electronic properties. Here we show the bottom-up synthesis of graphene nanoribbons (GNRs) with embedded…

Dependency of energy bandgap (Eg) of bilayer armchair graphene nanoribbons (AGNRB) on their widths, interlayer distance (D) and edge doping concentration of boron/nitrogen is investigated using local density approximation and compare to the…

Graphene nanomeshes (GNM's) formed by the creation of pore superlattices in graphene, are a possible route to graphene-based electronics due to their semiconducting properties, including the emergence of fractional eV band gaps. The utility…