Related papers: Electronic Properties of Various Graphene Quantum …

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…

Graphene nanoribbons (GNRs) have attracted a strong interest from researchers worldwide, as they constitute an emerging class of quantum-designed materials. The major challenges towards their exploitation in electronic applications include…

On the basis of first-principles calculations and the special displacement method, we demonstrate the quantum confinement scaling law of the phonon-induced gap renormalization of graphene quantum dots (GQDs). We employ zigzag-edged GQDs…

We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

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…

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…

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…

This paper investigates quantum dots (QDs), which are miniature semiconductor structures with remarkable optical and electrical properties due to quantum confinement processes. Traditional QDs, such as CdTe, have been extensively…

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…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

We present a tight-binding theory of triangular graphene quantum dots (TGQD) with zigzag edge and broken sublattice symmetry in external magnetic field. The lateral size quantization opens an energy gap and broken sublattice symmetry…

We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local…

In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…

With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…

We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…