Related papers: Orientation and strain modulated electronic struct…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we establish the bandgap engineering/prediction in cycloarene assemblies within a combination of…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
We theoretically show that an interlayer bias voltage in the AB-stacked bilayer graphene nanoribbons with armchair edges induces an electric polarization along the ribbon. Both tight-binding and ab initio calculations consistently indicate…
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform…
Different from hexagonal boron nitride (hBN) sheets, the bandgap of hBN nanoribbons (BNNRs) can be changed by spatial/electrostatic confinement. It has been predicted that a transverse electric field can narrow the bandgap and even cause an…
We demonstrate the continuous tuning of the electronic structure of atomically thin MoS2 on flexible substrates by applying a uniaxial tensile strain. A redshift at a rate of ~70 meV per percent applied strain for direct gap transitions,…
We have investigated electronic transport in graphene nanoribbon devices with additional bar-shaped extensions ("wings") at each side of the device. We find that the Coulomb-blockade dominated transport found in conventional ribbons is…
Based on first-principles approaches, we study the ballistic phonon transport properties of finite monatomic carbon chains stretched between graphene nanoribbons, an $sp$-$sp^2$ hybrid carbon nanostructure that has recently seen significant…
We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…
Edge states in narrow quasi two-dimensional nanostructures determine, to a large extent, their electric, thermoelectric and magnetic properties. Non-magnetic edge states may quite often lead to topological insulator type behavior. However…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
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…
We study the interplay between lateral confinement and photon-induced processes on the electronic properties of illuminated graphene nanoribbons. We find that by tuning the device setup (edges geometries, ribbon width and polarization…
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 analyze the effect of tensional strain in the electronic structure of graphene. In the absence of electron-electron interactions, within linear elasticity theory, and a tight-binding approach, we observe that strain can generate a bulk…
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…
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…
The optical conductivity of graphene nanoribbons is analytical and exactly derived. It is shown that the absence of translation invariance along the transverse direction allows considerable intra-band absorption in a narrow frequency window…
Numerical calculations have been performed to elucidate unconventional electronic transport properties in disordered nanographene ribbons with zigzag edges (zigzag ribbons). The energy band structure of zigzag ribbons has two valleys that…