Related papers: Electronic structure of graphene functionalized wi…
Carbon nanostructures are ideal substrates for functionalization with molecules, since they consist of a single atomic layer giving rise to an extraordinary sensitivity to changes in their surrounding. The functionalization opens a new…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…
Low frequency 1/f noise is investigated in graphene, encapsulated between hexagonal boron nitride (hBN) substrate in dual gated geometry. The overall noise magnitude is smaller as compared to graphene on Si/SiO2 substrate. The noise…
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…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
We report on the detection and charge distribution analysis for nitrogen substitutional dopants in single layer graphene membranes by aberration-corrected high-resolution transmission electron microscopy (HRTEM). Further, we show that the…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
Nitrogen-doped epitaxial graphene grown on SiC(000?1) was prepared by exposing the surface to an atomic nitrogen flux. Using Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), supported by Density Functional Theory (DFT)…
We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
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…
Boron (B) containing III-nitride materials, such as wurtzite (B,Ga)N alloys, have recently attracted significant interest to tailor the electronic and optical properties of optoelectronic devices operating in the visible and ultraviolet…
In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by $p_\sigma$ bonds belonging to sublattice A and the other atoms belonging to sublattice B. We…
In this Letter, we derive an effective theory of graphene on a hexagonal Boron Nitride (h-BN) substrate. We show that the h-BN substrate generically opens a spectral gap in graphene despite the lattice mismatch. The origin of that gap is…