Related papers: Tuning the electronic and optical properties of hg…
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 investigate from first principles the electronic and optical properties of edge-modulated armchair graphene nanoribbons, including both quasi-particle corrections and excitonic effects. Exploiting the oscillating behavior of the ribbon…
We analyse the electronic and optical properties of graphene quantum dots (GQD) using accurate \textit{ab initio} many-body $GW$ and Bethe-Salpeter calculations. We show that most pristine GQD, including structures with irregular shapes,…
Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (A-G/BN-QDs) and the effect of carbon/boron-nitride substitution on the electronic properties of…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
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…
We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
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…
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,…
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…
We investigate theoretically the magnetic levels and optical properties of zigzag- and armchair-edged hexagonal graphene quantum dots (GQDs) utilizing the tight-binding method. A new bound edge state at zero energy appears for the zigzag…
The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…
We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…
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…
We show that fully self-assembled optically-active quantum dots (QDs) embedded in MBE-grown GaAs/AlGaAs core-shell nanowires (NWs) are coupled to the NW mechanical motion. Oscillations of the NW modulate the QD emission energy in a broad…
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…
Dilute arrays of GaAs/AlGaAs modulation-doped quantum dots (QDs) fabricated by electron-beam lithography and low impact reactive-ion etching exhibit highly homogeneous luminescence. Single quantum dots display spectral emission with peak…