Related papers: A Systematic Study of Electronic Structure from Gr…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
In this paper, we analytically investigate the electronic structure of Bernal stacking (AB stacking) graphene evolving from monolayer (a zero-gap semiconductor with a linear Dirac-like spectrum around the Fermi energy) to multi-layer…
Two different points of view are available to understand the behavior of graphene at low energies. One is considering a large $N_F$ that makes graphene a semimetal, and another for small $N_F < 2.5$ that would make graphene a narrow gap…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
Recent work investigated graphene's hydrogenation with independent control of the electric field, E, and charge density, n, in the crystal and showed that the process is controlled by n. Here, we demonstrate layer-selective…
We show that when graphene monolayers are disordered, the conductance exhibits a metallic-to-insulating transition, which opens the door to new electronic devices. The transition can be observed by driving the density or Fermi energy…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
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…
Graphene-derived nanomaterials are emerging as ideal candidates for postsilicon electronics. Elucidating the electronic interaction between an insulating substrate and few-layer graphene (FLG) films is crucial for device applications. Here,…
We analyze, within a minimal model that allows analytical calculations, the electronic structure and Landau levels of graphene multi-layers with different stacking orders. We find, among other results, that electrostatic effects can induce…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
Graphene, defined as a single atomic plane of graphite, is a semimetal with small overlap between the valence and the conduction bands. The stacking of graphene up to several atomic layers can produce diverse physical properties, depending…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
Mechanically exfoliated graphene layers deposited on SiO2 substrate were irradiated with Ar+ ions in order to experimentally study the effect of atomic scale defects and disorder on the low-energy electronic structure of graphene. The…
Graphene-based moire superlattices provide a versatile platform for exploring novel correlated and topological electronic states, driven by enhanced Coulomb interactions within flat bands. The intrinsic tunability of graphene s multiple…
Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption…
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)…
Graphene is a single layer of carbon atoms arranged in a honeycomb lattice with remarkable mechanical and electrical properties. Regarded as the thinnest and narrowest conductive mesh, it has drastically different transmission behaviours…