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We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
The structures, cohesive energies and HOMO-LUMO gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investigated at the density functional based tight-binding level.…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…
Graphene is a two dimensional crystal of carbon atoms with fascinating electronic and morphological properties. The low energy excitations of the neutral, clean system are described by a massless Dirac Hamiltonian in (2+1) dimensions which…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
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.…
Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…
Few-layer graphene is a layered carbon material with covalent bonding in the layers and weak van der Waals interactions between the layers. The interlayer energy is more than two orders of magnitude smaller than the intralayer one, which…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
The two-dimensional carbon allotrope graphene has recently attracted a lot of attention from researchers in the disciplines of Lattice Field Theory, Lattice QCD and Monte Carlo calculations. This interest has been prompted by several…
We study the electronic structure and topological properties of monolayer and ABC-stacked multilayer of graphyne-$N$, which are a family of planar carbon sheets consisting of $sp$ and $sp_2$-bonding. By using the density-functional theory…
Here, the possibility of the existence of nitro-graphene derivatives with undisturbed graphene backbone is considered. Based on the first-principles calculation, it is shown that while NO$_2$ is unable to form a covalent bond with bare…
Brief review of the theoretical and experimental results, based mainly on the works of authors, in the application of quantum field theory to the study of carbon low-dimensional systems - quasi-1D carbon nanotubes, carbynes and graphene…
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 computational study of the two-phonon Raman spectra of silicene and graphene within a density-functional non-orthogonal tight-binding model. Due to the presence of linear bands close to the Fermi energy in the electronic…
Based on the calculation and analysis of local Green functions of impurity atoms of low concentration in a two-dimensional graphene lattice, the conditions for the formation and characteristics of local discrete levels with energies lying…