Related papers: Single-sided-hydrogenated graphene: Density functi…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
Graphene has attracted increasing interests due to its remarkable properties, however, the zero band gap of monolayer graphene might limit its further electronic and optoelectronic applications. Herein, we have successfully synthesized…
DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken, by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion.…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
Epitaxial graphene, grown on SiC(0001) surface, has been widely studied both experimentally and theoretically. It was found that first epitaxial graphene layer in such structures is a buffer layer i.e. there are no characteristic Dirac…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Penta-graphene (PG) has been identified as a novel 2D material with an intrinsic bandgap, which makes it especially promising for electronics applications. In this work, we use first-principles lattice dynamics and iterative solution of the…
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…
In this work, we present a performance analysis of Field Effect Transistors based on recently fabricated 100% hydrogenated graphene (the so-called graphane) and theoretically predicted semi-hydrogenated graphene (i.e. graphone). The…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
A blueprint for producing scalable digital graphene electronics has remained elusive. Current methods to produce semiconducting-metallic graphene networks all suffer from either stringent lithographic demands that prevent reproducibility,…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
We demonstrate that single layer graphene exhibits the electronic structure of a bilayer when it is connected to two gated bilayers. The energy gap characteristic for gated bilayer is induced in the single layer and it persists for…