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This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Strongly correlated electron liquids which occur in quantizing magnetic fields reveal a cornucopia of fascinating quantum phenomena such as fractionally charged quasiparticles, anyonic statistics, topological order, and many others. Probing…
Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
Graphene is a 2D material with appealing electronic and optoelectronic properties. It is a zero-bandgap material with valence and conduction bands meeting in a single point (Dirac point) in the momentum space. Its conductivity can be…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
One of the enticing features common to most of the two-dimensional electronic systems that are currently at the forefront of materials science research is the ability to easily introduce a combination of planar deformations and bending in…
It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the forming of 2HG-SL drastically changes the electronic properties of…
We study the band structures of hybrid graphene quantum dots subject to a magnetic flux and electrostatic potential. The system is consisting of a circular single layer graphene surrounded by an infinite bilayer graphene. By solving the…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as…
The quantum Hall (QH) effect in two-dimensional (2D) electrons and holes in high quality graphene samples is studied in strong magnetic fields up to 45 T. QH plateaus at filling factors $\nu=0,\pm 1,\pm 4$ are discovered at magnetic fields…
Spatially nonuniform strain is important for engineering the pseudomagnetic field and band structure of graphene. Despite the wide interest in strain engineering, there is still a lack of control on device-compatible strain patterns due to…
We experimentally investigate electrical transport properties of graphene, which is a two dimensional (2D) conductor with relativistic energy dispersion relation. By investigating single- and bi-layer graphene devices with different aspect…
Graphene quantum dots (GQDs) are nanoscale structures of graphene with quantum properties and edge effects that give photoluminescence properties. The effect of quantum confinement and differences in the nature of GQD structure makes its…
Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…
We study the electronic and magnetic properties of multilayer quantum dots (MQDs) of graphite in the nearest-neighbor approximation of tight-binding model. We calculate the electronic density of states and orbital susceptibility of the…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
In order to manipulate the properties of graphene, its very important to understand the electronic structure in presence of disorder. We investigate, within a tight-binding description, the effects of disorder in the on-site (diagonal…