Related papers: Intrinsic Half-Metallicity in Modified Graphene Na…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
Experimentally observation of borophene nanoribbons (BNRs) motivated us to carry out a comprehensive investigation on BNRs, decomposed from {\chi}_3 sheet, using density functional theory. Our results show that the stability and also the…
The interplay between uniaxial strain and charging effects in zigzag graphene nanoribbons (ZGNR) is investigated by using non-equilibrium Green's function formalism. The I-V characteristic curves and especially negative differential…
Zigzag edges of graphene have long been predicted to exhibit magnetic electronic state near the Fermi level, which can cause spin-related phenomena and offer unique potentials for graphene-based spintronics. However, the magnetic conduction…
The conductance, $G(E)$, through graphene nanoribbons (GNR) connected to a partially unzipped carbon nanotube (CNT) is studied in the presence of an external magnetic field applied parallel to the long axis of the tube by means of…
Dopants positioned near edges in nanostructured graphene behave differently from bulk dopants. Most notable, the amount of charge transferred to delocalized states (i.e. doping efficiency) depends on position as well as edge chirality. We…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…
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…
Graphene nanoribbons (GNRs) based T junctions were designed and studied in this paper. These junctions were made up of shoulders (zigzag GNRs) joined with stems (armchair GNRs). We demonstrated the intrinsic transport properties and…
Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such…
Using a tight binding model, we theoretically study the electronic properties of zigzag boron-carbon-nitride (BCN) nanoribbons where the outermost C atoms of zigzag graphene nanoribbons are replaced with B and N atoms. We show that the flat…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
We theoretically study magnetic ground states of doped zigzag graphene nanoribbons and the emergence of topological domain walls. Using the Hartree-Fock mean-field approach and an effective continuum model, we demonstrated that the carrier…
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…
Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…
Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…
By means of first-principles density functional theory calculations, we find that hydrogen-passivated ultrathin silicon nanowires (SiNWs) along [100] direction with symmetrical multiple surface dangling bonds (SDBs) and boron doping can…
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…