Related papers: Complex edge effects in zigzag graphene nanoribbon…
We study the electronic structure of finite armchair graphene nanoribbons using density-functional theory and the Hubbard model, concentrating on the states localized at the zigzag termini. We show that the energy gaps between end-localized…
Mobius graphene nanoribbons have only one edge topologically. How the magnetic structures, previously associated with the two edges of zigzag-edged flat nanoribbons or cyclic nanorings, would change for their Mobius counterparts is an…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
Compared to the study of graphene itself, the study of nano-structured graphene is rather limited because it is difficult to prepare atomically ordered edges. In this study, we have fabricated a periodically patterned mesh structure of…
We investigate the finite temperature magnetic order at the edges of hexagonal CrN nanoribbons by using the density-functional theory combined with the density-matrix renormalization group method. Moreover, the spin-dependent transport in…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…
We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…
The influence of periodic edge vacancies and antidot arrays on the thermoelectric properties of zigzag graphene nanoribbons is investigated. Using the Green's function method, the tight-binding approximation for the electron Hamiltonian and…
The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of…
In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…
We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
The electronic nonlinear transport through ultra narrow graphene nanoribbons (sub-$10nm$) is studied. A stable region of negative differential resistance (NDR) appears in the I-V characteristic curve of {\it odd} zigzag graphene nanoribbons…
We reveal an edge spin triplet $p-$wave superconducting pairing correlation in slightly doped zigzag graphene nanoribbons. By employing a method that combines random-phase approximation, the finite-temperature determinant quantum Monte…
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations…
Carbon-based nanostructures and graphene, in particular, evoke a lot of interest as new promising materials for nanoelectronics and spintronics. One of the most important issue in this context is the impact of external electrodes on…
The conductance of metallic graphene nanoribbons (GNRs) with single defects and weak disorder at their edges is investigated in a tight-binding model. We find that a single edge defect will induce quasi-localized states and consequently…
We investigate the effects of randomly distributed atomic defects on the magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. For a balanced defect distribution among the sublattices of…