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First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H,…
In this paper, we perform a systematic study on the electronic, magnetic, and transport properties of the hexagonal graphene quantum dots (GQDs) with armchair edges in the presence of a charged impurity using two different configurations:…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…
The quantum Hall (QH) effect, a topologically non-trivial quantum phase, expanded and brought into focus the concept of topological order in physics. The topologically protected quantum Hall edge states are of crucial importance to the QH…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
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…
The effect of strain in graphene is usually modeled by a pseudo-magnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance,…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
The topological properties of electronic edge states in time-periodically driven spatially-periodic corrugated zigzag graphene nanoribbons are studied. An effective one-dimensional Hamiltonian is used to describe the electronic properties…
We have studied the transport properties of a large graphene double quantum dot under the influence of background disorder potential and magnetic field. At low temperatures, the evolution of the charge-stability diagram as a function of…
Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
We determine the optical properties of gated bilayer graphene quantum dots with trigonal warping (TW) of single-particle energy spectra. The lateral structure of metallic gates confines electrons and holes in a quantum dot (QD)…
We study the energy spectrum and persistent current of charge carriers confined in a graphene quantum ring geometry of radius $R$ and width $w$ subjected to a magnetic flux. We consider the case where the crystal symmetry is locally…
We present a theory of excitonic processes in gate controlled graphene quantum dots. The dependence of the energy gap on shape, size and edge for graphene quantum dots with up to a million atoms is predicted. Using a combination of…
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…
Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the…
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in…