Related papers: From Half-metal to Semiconductor: Electron-correla…
Graphene on a substrate will suffer an inversion-symmetry-breaking (ISB) lattice potential. Taking electron-electron interaction into account, we study in this paper the possibility of half-metallicity and noncollinear (NC) magnetic phase…
Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
We investigate the effects of external electric fields on the electronic properties of bilayer armchair graphene nano-ribbons. Using atomistic simulations with Tight Binding calculations and the Non-equilibrium Green function formalism, we…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
Two dimensional few-layer black phosphorus crystal structures have recently fabricated and demonstrated great potential in applications of electronics. In this work, we employed first principles density functional theory calculations to…
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.…
We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen,…
Using density functional theory, we predict half-metallicity in edge hydrogenated armchair boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail by calculating electronic and magnetic properties of these…
We address electron transport in honeycomb lattice ribbons with armchair edges attached to two semi-infinite one-dimensional metallic electrodes within the tight-binding framework. Here we present numerically the conductance-energy and…
We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap.…
The electronic and magnetic properties of ZrS2 nanoribbons (NRs) are investigated based on the first-principles calculations. It is found that the ZrS2 NRs with armchair edges are all indirect-band-gap semiconductors without magnetism and…
Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in…
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…
In this comprehensive study, we undertake a thorough theoretical examination of the electronic subband structures within cove-edged zigzag graphene nanoribbons (CZGNRs) using the tight-binding model. These unique nanostructures arise from…
Zigzag phosphorene nanoribbons are metallic owing to the edge states, whose energies are inside the gap and far from the bulk bands. We show that -- through electrical manipulation of edge states -- electron propagation can be restricted to…
First-principles calculations reveal half metallicity in zigzag boron nitride (BN) nanoribbons (ZBNNRs). When the B edge, but not the N edge, of the ZBNNR is passivated, despite being a pure $sp$-electron system, the ribbon shows a giant…
{\it Ab initio} density functional theory calculations are performed to investigate the electronic structure of MoS$_2$ armchair nanoribbons in the presence of an external static electric field. Such nanoribbons, which are nonmagnetic and…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
We investigate the electronic properties of nanoribbons made out of monolayer Lieb, transition, and kagome lattices using the tight-binding model with a generic Hamiltonian. It allows us to map the evolutionary stages of the…