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Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
The structural relaxation of multilayer graphene is essential in describing the interesting electronic properties induced by intentional misalignment of successive layers, including the recently reported superconductivity in twisted bilayer…
We study the stability and evolution of various elastic defects in a flat graphene sheet and the electronic properties of the most stable configurations. Two types of dislocations are found to be stable: "glide" dislocations consisting of…
We study the electronic properties of h-BN/graphene/h-BN ABC-stacked trilayer systems using tight binding and DFT methods. We comment on the recent work of Ramasubramaniam et al. (arxiv:1011.2489) whose results seem to be in disagreement…
The evolution of electronic structure of graphene nanoribbons (GNRs) as a function of the number of layers stacked together is investigated using \textit{ab initio} density functional theory (DFT) including interlayer van der Waals…
Understanding disorder in graphene is essential for electronic applications; in contrast to conventional materials, the extraordinarily low electron-phonon scattering1, 2 in graphene implies that disorder3-7 dominates its resistivity even…
Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of {\pi}-conjugation. Besides the {\pi}-{\pi} conjugation, there exists hyperconjugation…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
We report the results of X-ray spectroscopy and Raman measurements of as-prepared graphene on a high quality copper surface and the same materials after 1.5 years under different conditions (ambient and low humidity). The obtained results…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and…
A novel carbon allotrope, hexagonal C12, is proposed from crystal chemistry and quantum density functional theory DFT calculations of ground state and physical properties. The structure exhibits corner sharing distorted tetrahedra with the…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The isospin flavors in condensed matters can be continuously broken, forming various symmetry-broken quantum states. In moir\'e crystals, the competition between different isospin configurations can be effectively tuned by the twist angles…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…
Graphene has opened new avenues of research in quantum transport, with potential applications for coherent electronics. Coherent transport depends sensitively on scattering from microscopic disorder present in graphene samples: electron…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
Tight-binding calculations predict that the AA-stacked graphene bilayer has one electron and one hole conducting bands, and that the Fermi surfaces of these bands coincide. We demonstrate that as a result of this degeneracy, the bilayer…
We present the electronic band structures of states with the same symmetry as the three-sublattice planar antiferromagnetic order of the triangular lattice. Such states can also be defined on the honeycomb lattice provided the spin density…