Related papers: Centered honeycomb NiSe2 nanoribbons, structure an…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
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…
A first-principles investigation of the electronic properties of boron nitride nanoribbons (BNNRs) having either armchair or zigzag shaped edges passivated by hydrogen with widths up to 10 nm is presented. Band gaps of armchair BNNRs…
We propose a new type of edges, arising due to the anisotropy inherent in the puckered structure of a honeycomb system such as in phosphorene. Skewed-zigzag and skewed-armchair nanoribbons are semiconducting and metallic, respectively, in…
Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
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…
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…
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…
In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
We explore electron transport properties in honeycomb lattice ribbons with zigzag edges coupled to two semi-infinite one-dimensional metallic electrodes. The calculations are based on the tight-binding model and the Green's function method,…
The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due…
Nanoribbons of MoS$_2$ present a unique electronic structure that consists of a semiconducting bulk bounded by metallic edges; same holds for other Transition-Metal Dichalcogenides (TMDs) (Mo-,W-,S$_{2}$,Se$_{2}$). We perform…
Graphene nanoribbons are quasi-one-dimensional meterials with finite width. Characterizing a wide class of nanoribbons by edge shape and width, we make a systematic analysis of their electronic properties. The band gap structure of…
Nanoribbons (nanographite ribbons) are carbon systems analogous to carbon nanotubes. We characterize a wide class of nanoribbons by a set of two integers $<p,q>$, and then define the width $w$ in terms of $p$ and $q$. Electronic properties…
We study the structural relaxation and electronic properties of a one-dimensional (1D) moir\'e system composed of a zigzag graphene nanoribbon (GNR) placed on a hexagonal boron nitride (hBN) substrate. Using an effective grid model derived…
It have been demonstrated that the zigzag honeycomb nanoribbons exhibit an intriguing edge magnetism. Here the effect of the anisotropy on the edge magnetism in zigzag honeycomb nanoribbons is investigated by using two kinds of large-scale…
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 report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors…