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It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio…
Dirac materials have unique transport properties, partly due to the presence of surface states. A new type of Dirac materials, protected by non-symmorphic symmetries was recently proposed by Young and Kane [1]. By breaking of time reversal…
Heterostructures of stacked two-dimensional lattices have shown great promise for engineering novel material properties. As an archetypal example of such a system, the hexagon-shared honeycomb-kagome lattice has been experimentally…
We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
Carbon allotropes such as diamond, nano-tube, Fullerene, and Graphene, have unique lattice symmetries of crystal lattice, but these are topologically trivial. We have proposed a topologically-nontrivial allotrope, named Hopfene, which has…
Dirac-like electronic states are the main engines powering the tremendous advances in research of graphene, topological insulators and other materials with these states. Zero effective mass, high carrier mobility and numerous applications…
Three-dimensional topological insulators are characterized by the presence of a bandgap in their bulk and gapless Dirac fermions at their surfaces. New physical phenomena originating from the presence of the Dirac fermions are predicted to…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We consider the relationship between the tight-binding Hamiltonian of the two-dimensional honeycomb lattice of carbon atoms with nearest neighbor hopping only and the 2+1 dimensional Hamiltonian of quantum electrodynamics which follows in…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The honeycomb carbon structure of graphene and nanotubes has a dynamics which can give rise to a spectrum. This can be excited via the interaction with an external electromagnetic field. In this work, non-linear waves on graphene and…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
We consider a two-dimensional honeycomb lattice of metallic nanoparticles, each supporting a localized surface plasmon, and study the quantum properties of the collective plasmons resulting from the near field dipolar interaction between…
Based on first-principles calculations we predict that periodically repeated junctions of armchair graphene nanoribbons of different widths form superlattice structures. In these superlattice heterostructures the width and the energy gap…
In this minireview, we explore the main features and the prospect of plasmonics with two-dimensional semiconductors. Plasmonic modes in each class of van der Waals semiconductors have their own peculiarities, along with potential…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…
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…