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We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…

Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…

Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for…

We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…

Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…

Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…

Graphene, the two-dimensional form of carbon presents outstanding electronic and transport properties. This gives hope for the development of applications in nanoelectronics. However, for industrial purpose, graphene has to be supported by…

Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…

Graphene, due to its superior stretchability, exhibits rich structural deformation behaviors and its strain-engineering has proven useful in modifying its electronic and magnetic properties. Despite the strain-sensitivity of the Raman G and…

The controlled functionalization of graphene is critical for tuning and enhancing its properties, thereby expanding its potential applications. Covalent functionalization offers a deeper tuning of the geometric and electronic structure of…

In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…

Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…

While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…

We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…

We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…

Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…

We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…