Related papers: Tuning electronic properties in graphene quantum d…
Various types of topological defects in graphene are considered in the framework of the continuum model for long-wavelength electronic excitations, which is based on the Dirac--Weyl equation. The condition for the electronic wave function…
Density functional theory (DFT) can be quite advantageous in advancing the field of catalysis because of the microscopic insights it provides, and thus can guide experimental searches of novel catalysts. Several recent works have…
Owing to the Klein tunneling phenomenon, the permanent confinement or localization of electrons within a graphene quantum dot is unattainable. Nonetheless, a constant magnetic field can transiently ensnare an electron within the quantum…
We study electronic and optical properties of single layer phosphorene quantum dots with various shapes, sizes, and edge types (including disordered edges) subjected to an external electric field normal to the structure plane. Compared to…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…
Electrostatically confined quantum dots in bilayer graphene have shown potential as building blocks for quantum technologies. To operate the dots, e.g., as qubits, a precise understanding and control of the confined states and their…
We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1nm using the all-electron Full-Potential(-Linearised)-Augmented-Plane-Wave (FPLAPW) method. Emphasis is laid on the…
We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
We examine a graphene quantum dot formed by combining an electric and a uniform magnetic field. The electric field creates a smooth quantum well potential while the magnetic field induces an exponential tail to the dot states. The states…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
The electronic shell and supershell structure of triangular graphene quantum dots has been studied using density functional and tight-binding methods. The density functional calculations demonstrate that the electronic structure close to…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
The goal of the present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of SO$_2$, SOF$_2$, SO$_2$F$_2$, and SF$_6$ on…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
We investigate the impact of an induced mass term $\Delta$ on the current density in graphene subjected to a space- and time-dependent periodic potential $U(x,t)$. By solving the Dirac equation and deriving both the quasi-energy spectrum…
The effect of substitution atoms on the energy spectrum and the electrical conductivity of graphene was investigated in a Lifshitz one-electron tight-binding model. It is established that the ordering of impurity atoms results in a gap in…
Stimulated by recent advances in isolating graphene, we discovered that quantum dot can be trapped in Z-shaped graphene nanoribbon junciton. The topological structure of the junction can confine electronic states completely. By varying…
The electron-phonon matrix element for edge states of carbon nanotubes and graphene at zigzag edges is calculated for obtaining renormalized energy dispersion of the edge states. Self-energy correction by electron-phonon interaction…