Related papers: Phosphorene nanoribbons
Phosphorene is a recently developed two-dimensional (2D) material that has attracted tremendous attention because of its unique anisotropic optical properties and quasi-one-dimensional (1D) excitons. We use first-principles calculations…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
Motivated by the recent synthesis of single layer TiSe2 , we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair- edged nanoribbons of this material.…
Black phosphorus is a material with an intrinsic anisotropy in electronic and optical properties due to its puckered honeycomb lattice. Optical absorption is different for incident light with linear polarization in the armchair and zigzag…
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…
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
The deformation and disintegration of a graphene nanoribbon under external electrostatic fields are investigated by first principle quantum mechanical calculations to establish its stability range. The zigzag edges terminated by various…
Armchair graphene nanoribbons are a highly promising class of semiconductors for all-carbon nanocircuitry. Here, we present a new perspective on their electronic structure from simple model Hamiltonians and $\textit{ab initio}$…
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 edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…
We numerically study the effect of the edge states on the conductance and thermopower in zigzag phosphorene nanoribbons (ZPNRs) based on the tight-binding model and the scattering-matrix method. It is interesting to find that the band…
In this study, we analyze the band structure, the state characterization, and electronic transport of monolayer black phosphorus (phosphorene) zigzag nanoribbons (zPNRs) and armchair nanoribbons (aPNRs), using five-parameter tight-binding…
Nanoribbons produced from cutting {\beta}_12-Borophene sheet is investigated by density functional theory. The electronic and magnetic properties of Borophene nanoribbons are studied and found that all considered ribbons are metal which is…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Since graphene nanoribbons are thin and flimsy, they need support. Support gives firm ground for applications, and adhesion holds ribbons flat, although not necessarily straight: ribbons with high aspect ratio are prone to bend. The effects…
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 explore the edge properties of rectangular graphene nanoribbons featuring two zigzag edges and two armchair edges. Although the self-consistent Hartree-Fock fields break chiral symmetry, our work demonstrates that graphene nanoribbons…
We study the electronic states of narrow graphene ribbons (``nanoribbons'') with zigzag and armchair edges. The finite width of these systems breaks the spectrum into an infinite set of bands, which we demonstrate can be quantitatively…
We consider an armchair bilayer phosphorene that is connected to two hot and cold leads from both sides and study the thermoelectric properties of such a system with periodic vacancies at the middle of nanoribbon and in the armchair…