Related papers: Lithium Adsorption on Zigzag Graphene Nanoribbons
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…
Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use…
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…
The optical conductivity of graphene nanoribbons is analytical and exactly derived. It is shown that the absence of translation invariance along the transverse direction allows considerable intra-band absorption in a narrow frequency window…
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reactivity of these zigzag edge sites by examining their reaction…
The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…
The size-dependent electrical resistivity of single-layer graphene ribbons has been studied experimentally for ribbon widths from 16 nm to 320 nm. The experimental findings are that the resistivity follows a more dramatic trend than that…
We report electrical transport measurements on a suspended ultra-low-disorder graphene nanoribbon(GNR) with nearly atomically smooth edges that reveal a high mobility exceeding 3000 cm2 V-1 s-1 and an intrinsic band gap. The experimentally…
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…
Graphene nanoribbons are widely regarded as promising building blocks for next-generation carbon-based devices. A critical issue to their prospective applications is whether and to what degree their electronic structure can be externally…
The significant electron-electron interactions that characterize the {\pi}-electrons of graphene nanoribbons (GNRs) necessitate going beyond one-electron tight-binding description. Existing theories of electron-electron interactions in GNRs…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
Edge structure plays an essential role in the nature of electronic states in graphene nanoribbons. By focusing on the interplay between this feature and non-trivial topology in the domain of the Dirac confinement problem, this paper…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various…
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…
We present electronic and transport properties of a zigzag nanoribbon made of alpha-$\mathcal{T}_3$ lattice. Our particular focus is on the effects of the continous evolution of the edge modes ( from flat to dispersive) on the…
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…