Related papers: Density functional theory based study of graphene …
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
We investigate the conductivity of graphene sheet deformed over a gate. The effect of the deformation on the conductivity is twofold: The lattice distortion can be represented as pseudovector potential in the Dirac equation formalism,…
The absence of an energy gap separating valence and conduction bands makes the low-energy electronic properties of graphene and its multi-layers sensitive to electron-electron interactions. In bilayers, for instance, interactions are…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
In this work, we perform ab initio calculations, based on the density functional theory, of the effects on the graphene bilayer when we intercalate carbon atoms between the layers. We use the unit cell of the bilayer to construct larger…
Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule'…
We study the effects of polarizable substrates such as SiO2 and SiC on the carrier dynamics in graphene. We find that the quasiparticle spectrum acquires a finite broadening due to the long-range interaction with the polar modes at the…
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/MoS2 heterostructures are formed by combining the nanosheets of graphene and monolayer MoS2. The electronic features of both constituent monolayers are rather well-preserved in the resultant heterostructure due to the weak van der…
We study the orbital effect of a strong magnetic field parallel to the layers on the energy spectrum of the Bernal-stacked graphene bilayer and multilayers, including graphite. We consider the minimal model with the electron tunneling…
We report on first-principles calculations of spin-dependent properties in graphene induced by its interaction with a nearby magnetic insulator (Europium oxide, EuO). The magnetic proximity effect results in spin polarization of graphene…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
As graphene became one of the most important materials today, there is a renewed interest on others similar structures. One example is silicene, the silicon analogue of graphene. It share some the remarkable graphene properties, such as the…
Rotated graphene multilayers form a new class of graphene related systems with electronic properties that drastically depend on the rotation angles. It has been shown that bilayers behave like two isolated graphene planes for large rotation…
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…
We study the role of long-range electron-electron interactions in a system of two-dimensional anisotropic Dirac fermions, which naturally appear in uniaxially strained graphene, graphene in external potentials, some strongly anisotropic…
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
Novel systems of layered graphene are attracting interest for theories and applications. The stability, band structures of few-layer graphite films, and their dependence on electric field applied along the c-axis are examined within the…