Related papers: Density functional theory based study of graphene …
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…
Graphene with high carrier mobility \mu\ is required both for graphene-based electronic devices and for the investigation of the fundamental properties of graphene's Dirac fermions. It is largely accepted that the mobility-limiting factor…
Many-body electron-electron interaction effects are theoretically considered in monolayer graphene from a continuum effective field-theoretic perspective by going beyond the standard leading-order perturbative renormalization group (RG)…
Graphene, Silicene, $\mathrm{MoS}_2$ and other similar two-dimensional structures have unusual electronic properties that lend themselves to exotic device applications. These properties emanate from the fact that the electrons are endowed…
How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…
We theoretically consider, comparing with the existing experimental literature, the electrical conductivity of gated monolayer graphene as a function of carrier density, temperature, and disorder in order to assess the prospects of…
Density functional perturbation theory is used to analyze electron-phonon interaction in bilayer graphene. The results show that phonon scattering in bilayer graphene bears more resemblance with bulk graphite than monolayer graphene. In…
This paper reports on the topological effects of three-dimensional (3D) porous graphene with tunable pore sizes and a preserved 2D graphene system of Dirac quasiparticles on its electrical properties. This 3D architecture is characterized…
We study structural and electronic properties of graphene grown on SiC substrate using scanning tunneling microscope (STM), spot-profile-analysis low energy electron diffraction (SPA-LEED) and angle resolved photoemission spectroscopy…
We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…
\textit{Ab initio} calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
We show that topology of the low-energy band structure in bilayer graphene critically depends on mechanical deformations of the crystal which may easily develop in suspended graphene flakes. We describe the Lifshitz transition that takes…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…
Density functional theory with local density approximation for exchange and correlation functional is used to tune the electronic band structure of silicene monolayer. The cohesive energy of free standing monolayer is increasing…
A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical…
We describe how the out-of-plane dielectric polarizability of monolayer graphene influences the electrostatics of bilayer graphene -- both Bernal (BLG) and twisted (tBLG). We compare the polarizability value computed using density…