Related papers: Single-sided-hydrogenated graphene: Density functi…
Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
In contrast to graphene which is a gapless semiconductor, graphane, the hydrogenated graphene, is a semiconductor with an energy gap. Together with the two-dimensional geometry, unique transport features of graphene, and possibility of…
The light-like dispersion of graphene monolayer results in many novel electronic properties in it1, however, this gapless feature also limits the applications of graphene monolayer in digital electronics2. A rare working solution to…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Graphene possesses a unique combination of physical properties including high carrier mobility and high current density it can sustain. In contrast to bulk metals, graphene does not completely screen the external electrostatic field. In…
Double layer graphene is a gapless semiconductor which develops a finite gap when the layers are placed at different electrostatic potentials. We study, within the tight-biding approximation, the electronic properties of the gaped graphene…
We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wave technique. A density functional calculation for the full…
Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been…
Graphene- the wonder material has attracted a great deal of attention from varied fields of condensed matter physics, materials science and chemistry in recent times. Its 2D atomic layer structure and unique electronic band structure makes…
We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
Since its discovery in 2004, graphene, a two-dimensional hexagonal carbon allotrope, has generated great interest and spurred research activity from materials science to particle physics and vice versa. In particular, graphene has been…
We show that patterned defects can be used to disrupt the sub-lattice symmetry of graphene so as to open up a band gap. This way of modifying graphene's electronic structure does not rely on external agencies, the addition of new elements…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…
A range of twist angles between adjacent surfaces/volumes are intrinsic to natural graphite or artificially design in multi-layer graphene. In addition, stacking faults can be created by the application of mechanic, electric or magnetic…
A theory is presented for the strong enhancement of graphene-on-substrate bandgaps by attractive interactions mediated through phonons in a polarizable superstrate. It is demonstrated that gaps of up to 1eV can be formed for experimentally…