Related papers: Phosphorene quantum dot electronic properties and …
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
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 theoretically investigate the electronic and magneto-optical properties of rectangular, hexangular, and triangular monolayer phosphorene quantum dots (MPQDs) utilizing the tight-binding method. The electronic states, density of states,…
The impact of vacancies on spin-resolved electronic properties of quantum dots (QDs) in phosphorene-based junctions, are investigated numerically. Regardless of the crystal orientation, a phosphorene nanoribbon (PNR) containing a…
Recently, black phosphorus quantum dots were fabricated experimentally. Motivated by these experiments, we theoretically investigate the electronic and optical properties of rectangular phosphorene quantum dots (RPQDs) in the presence of an…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
Spectral and transport properties of electrons in confined phosphorene systems are investigated in a five hopping parameter tight-binding model, using analytical and numerical techniques. The main emphasis is on the properties of the…
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…
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…
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…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
Using the tight-binding approach, we investigate the thermoelectric (TE) properties of rectangular phosphorene nanorings for both symmetrically and asymmetrically attaching to phosphorene nanoribbon leads. We design our phosphorene-based…
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…
Recent photoabsorption measurements have revealed a rich fine structure in the collective charge-density excitation spectrum of few-electron quantum dots in the presence of magnetic fields. We have performed systematic computational studies…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…