Related papers: Electronic Structures of SiC Nanoribbons
Zigzag nanoribbons of monolayer graphene-like two-dimensional materials host spontaneous edge magnetism at the zigzag terminations, whose configuration controls the band gap. In this article, the edge magnetism of zigzag nanoribbons of…
Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bisanthrene isomer of the C28H14 molecule to be the smallest…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
At B3LYP level of theory, we predict that the half-metallicity in zigzag edge graphene nanoribbon (ZGNR) can be realized when an external electric field is applied across the ribbon. The critical electric field to induce the…
We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means 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…
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…
We provide a systematic quantitative description of spin polarization in armchair and zigzag graphene nanoribbons in a perpendicular magnetic field. We first address spinless electrons within the Hartree approximation studying the evolution…
We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…
We would like to comment that the prediction of Half-mtallicity in only B edge H-passivated zigzag boron nitride nanoribbons (ZBNNR-BH), by Zheng et al.1, is not correct as their interpretation is erroneous. Since it is well known that for…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of…
We report on a theoretical study of electronic and magnetic properties of hydrogen-saturated InSe nanoribbons (H-ZISNs). Based on hybrid-functional first-principles calculations, we find that H-ZISNs exhibit tunable half-metallicity and…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high…
The Dirac electrons of graphene, an intrinsic zero gap semiconductor, uniquely carry spin and pseudospin that give rise to many fascinating electronic and transport properties. While isolated zigzag graphene nanoribbons are…
Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…