Related papers: Density functional theory based study of graphene …
The electrons in graphene for energies close to the Dirac point have been found to form strongly interacting fluid. Taking this fact into account we have extended previous work on the transport properties of graphene by taking into account…
In this paper, we investigated the effects of periodic external potentials on properties of charge carriers in graphene using both the first-principles method based on density functional theory (DFT) and a theoretical approach based on a…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
Graphene intercalation materials are potentially promising for the implementation of the ultra-low power, excitonic-condensate-based Bilayer pseudoSpin Field-Effect Transistor (BiSFET) concept, as well as other novel device concepts…
Using in situ low-energy electron microscopy and density functional theory, we studied the growth structure and work function of bilayer graphene on Pd(111). Low-energy electron diffraction analysis established that the two graphene layers…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Monolayer epitaxial graphene is an appropriate candidate for a wide variety of electronic and optical applications. One advantage of growing graphene on the Si face of SiC is that it develops as a single crystal, as does the layer…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
We study the band structures of hybrid graphene quantum dots subject to a magnetic flux and electrostatic potential. The system is consisting of a circular single layer graphene surrounded by an infinite bilayer graphene. By solving the…
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…
Bilayer graphene twisted by a small angle shows a significant charge modulation away from neutrality, as the charge in the narrow bands near the Dirac point is mostly localized in the regions of the Moir\'e pattern with $AA$ stacking. The…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
Electrons in isolated graphene layers are a two-dimensional gas of massless Dirac Fermions. In realistic devices, however, the electronic properties are modified by elastic deformations, interlayer coupling and substrate interaction. Here…
Transport of massless Dirac fermions in graphene monolayers is analyzed in the presence of a combination of singular magnetic barriers and applied electrostatic potential. Extending a recently proposed (J Phys. Cond. Matt. Vol 21, 292204…
We review our recent work on the physical mechanisms limiting the mobility of graphene on SiO2. We have used intentional addition of charged scattering impurities and systematic variation of the dielectric environment to differentiate the…
Graphene flakes were produced by nanosecond plasma discharge at atmospheric pressure between an electrode and the surface of distilled water, in which were placed graphite flakes. The discharge ionizes the gas and forms free radicals on the…