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The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects…
We study the effect of anisotropy (strain) on dynamical gap generation in graphene. We work with a low energy effective theory obtained from a tight-binding Hamiltonian expanded around the Dirac points in momentum space. We use a…
We explore the optical properties of periodic layered media containing left-handed metamaterials. This study is based on several analogies between the propagation of light in metamaterials and charge transport in graphene. We derive the…
It is highly desirable to integrate graphene into existing semiconductor technology, where the combined system is thermodynamically stable yet maintain a Dirac cone at the Fermi level. Firstprinciples calculations reveal that a certain…
Graphene possesses remarkable electronic, optical and mechanical properties that have taken the research of two-dimensional relativistic condensed matter systems to prolific levels. However, the understanding of how its nonlinear optical…
One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…
Graphene revealed a number of unique properties beneficial for electronics. However, graphene does not have an energy band-gap, which presents a serious hurdle for its applications in digital logic gates. The efforts to induce a band-gap in…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
Quasi-free standing graphene (QFG) obtained by the intercalation of a hydrogen layer between a SiC surface and the graphene is recognized as an excellent candidate for the development of graphene based technology. In addition, the recent…
The Dirac point and linear band structure in Graphene bestow it with remarkable electronic and optical properties, a subject of intense ongoing research. Explanations of high electronic mobility in graphene, often invoke the masslessness of…
Particle-hole continuum in Dirac sea of graphene has a unique window underneath, which provides a unique opportunity for emergence of a pole in the susceptibility of the {\em triplet} particle-hole channel in the entire Brillouin zone (BZ).…
We study the charge carriers transport in an AA-stacked bilayer graphene modulated by a lateral one-dimensional multibarrier structure. We investigate the band structures of our system, that is made up of two shifted Dirac cones, for finite…
Topological non-trivial band structures are the core problem in the field of topological materials. In this paper, we investigate the topological band structure in a system with controllable Dirac points from the perspective of wave packet…
Functional manipulation of graphene is an important topic in view of both fundamental researches and practical applications. In this study, we show that intercalation of 5$d$ transition metals in epitaxial graphene on SiC is a promising…
We study the electronic structure of finite armchair graphene nanoribbons using density-functional theory and the Hubbard model, concentrating on the states localized at the zigzag termini. We show that the energy gaps between end-localized…
We have investigated the way in which the concentration and distribution of adatoms affect the geometric and electronic properties of graphene. Our calculations were based on the use of first principle under the density functional theory…
We study transport in undoped graphene in the presence of a superlattice potential both within a simple continuum model and using numerical tight-binding calculations. The continuum model demonstrates that the conductivity of the system is…
Based on the standard tight-binding model of the graphene $\pi$-band electronic structure, the extended H\"uckel model for the adsorbate and graphene carbon atoms, and spin splittings estimated from density functional theory (DFT), the…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…