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Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
It is shown that for monolayer graphene electrons are confined on a perfect two dimensional surface. The implications for the electronic properties of corrugated graphene are discussed in view of a derivation of the constrained relativistic…
Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken, by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion.…
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
The electronic properties of graphene on top of ferroelectric HfO$_2$ substrates in orthorhombic phase with space group Pca2$_1$ are investigated using density functional theory calculations. The space group Pca2$_1$ was recently identified…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
The heating of electrons in graphene by laser irradiation, and its effects on the lattice structure, are studied. Values for the temperature of the electron system in realistic situations are obtained. For sufficiently high electron…
We review field theoretical studies dedicated to understanding the effects of electron-electron interaction in graphene, which is characterized by gapless bands, strong electron-electron interactions, and emerging Lorentz invariance deep in…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
We study the effect of vertical electric field (E-field) on the electronic properties of multilayer graphene. We show that the effective mass, electron velocity and density-of-state of a bilayer graphene are modified under the E-field. We…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Effect of electric field on the band structures of graphene/BN and BN/BN bilayers is investigated within the framework of density functional theory. A relatively large degree of modulation is predicted for the graphene/BN bilayer. The…
Recent progress in preparing well controlled 2D van der Waals heterojunctions has opened up a new frontier in materials physics. In this paper we address the intriguing energy gaps that are sometimes observed when a graphene sheet is placed…