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Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…
First-principles calculations reported here illuminate the effects of the interfacial properties of $\alpha$-Al$_{2}$O$_{3}$ and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different…
Experiments are finally revealing intricate facts about graphene which go beyond the ideal picture of relativistic Dirac fermions in pristine two dimensional (2D) space, two years after its first isolation. While observations of rippling…
Graphene is a two-dimensional material with strongly nonlinear electrodynamics and optical properties. We present some of our recent theoretical results on the quantum and non-perturbative quasi-classical theories of nonlinear effects in…
In twisted h-BN/graphene heterostructures, the complex electronic properties of the fast-traveling electron gas in graphene are usually considered to be fully revealed. However, the randomly twisted heterostructures may also have unexpected…
A stochastic nonlinear electrical characteristic of graphene is reported. Abrupt current changes are observed from voltage sweeps between the source and drain with an on/off ratio up to 10^(3). It is found that graphene channel experience…
Graphene Oxide (GO) remains a perennial chemical enigma despite its utility in preparing graphene and its functionalization. Epoxides and tertiary alcohols are construed as primary functional groups, but the structural motifs, spectra, and…
We exploit the concept of strain-induced band structure engineering in graphene through the calculation of its electronic properties under uniaxial, shear, and combined uniaxial-shear deformations. We show that by combining shear…
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
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)…
Electrostatic gating provides a way to obtain key functionalities in modern electronic devices and to qualitatively alter materials properties. While electrostatic description of such gating gives guidance for related doping effects,…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
Nanostructuring of graphene is in part motivated by the requirement to open a gap in the electronic band structure. In particular, a periodically perforated graphene sheet in the form of an antidot lattice may have such a gap. Such systems…
Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective…
We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local…
Graphene, the first truly two-dimensional (one atom thin) material, possesses strongly nonlinear electrodynamic and optical properties. At low (microwave, terahertz) frequencies this results from the unique electronic property of graphene -…
As the thinnest atomic membrane, graphene presents an opportunity to combine geometry, elasticity and electronics at the limits of their validity. The availability of reliable atomistic potentials for graphene allows unprecedented precise…