Related papers: Structural and Electronic Properties of Oxidized G…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
We study the electronic structure of multilayer graphenes with a mixture of Bernal and rhombohedral stacking and propose a general scheme to understand the electronic band structure of an arbitrary configuration. The system can be viewed as…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
Most popular atomically thin carbon material, called graphene, has got no band gap and this particular property of graphene makes it less useful from the aspect of nanoscale transistor devices. The band gap can be introduced in the graphene…
Graphene was shown to have strongly nonlinear electrodynamic properties. In particular, being irradiated by an electromagnetic wave with the frequency $\omega$, it can efficiently generate higher frequency harmonics. Here we predict that in…
We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…
Twisted two-dimensional structures open new possibilities in band structure engineering. At magic twist angles, flat bands emerge, which give a new drive to the field of strongly correlated physics. In twisted double bilayer graphene dual…
We investigated the vacuum potential barriers of various graphene edges terminated with hydrogen, oxygen, hydroxyl group and ether group respectively. It is found that the exchange-correlation potential correction is significant to the edge…
Graphene and few-layer graphene at high bias expose a wealth of phenomena due to the high temperatures reached. With in-situ transmission electron microscopy (TEM) we observe directly how the current modifies the structure, and vice versa.…
Graphene-metal interface as one of the interesting graphene-based objects attracts much attention from both application and fundamental science points of view. This paper gives a timely review of the recent experimental works on the growth…
We study the effect of strain on the band engineering in gapped graphene subject to external sources. By applying the Floquet theory, we determine the effective Hamiltonian of electron dressed by a linearly, circularly and an elliptically…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…
The interaction between a graphene layer and a hexagonal Boron Nitride (hBN) substrate induces lateral displacements and strains in the graphene layer. The displacements lead to the appearance of commensurate regions and the existence of an…
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
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…
Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…
Due to low dimensionality, the controlled stacking of the graphene films and their electronic properties are susceptible to environmental changes including strain. The strain-induced modification of the electronic properties such as the…
DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…