相关论文: Band structure of hydrogenated Si nanosheets and n…

We have developed an unifying tight-binding Hamiltonian that can account for the electronic properties of recently proposed Si-based nanostructures, namely, Si graphene-like sheets and Si nanotubes. We considered the $sp^3s^*$ and $sp^{3}$…

The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…

We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…

The structural and electronic properties of the hydrides of silicene and germanene have been studied using ab initio calculations. The trend for the M-H (M=C, Si, Ge) bond lengths, and corresponding bond energies, is consistent with the…

We investigated the electronic properties of strained Si/Ge core-shell nanowires along the [110] direction using first principles calculations based on density-functional theory. The diameter of the studied core-shell wire is up to 5 nm. We…

The band structure and optical dielectric function $\epsilon$ of single-walled zigzag [(3,0),(4,0),(5,0),(6,0),(8,0),(9,0),(12,0),(16,0),(20,0),(24,0)], armchair [(3,3),(4,4),(5,5),(8,8),(12,12),(15,15)], and chiral…

By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…

Nanowires with a GaSb core and an InAs shell (and the inverted structure) are interesting for studies of electron-hole hybridization and interaction effects due to the bulk broken band-gap alignment at the material interface. We have used…

Helical method of tube formation for band structure calculations and Hartree-Fock self-consistent field method (HF-SCF) modified for periodic solids have been applied in study of electronic properties of single-wall silicon nanotubes…

Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…

The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…

quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…

Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered…

In order to provide a quantitatively accurate description of the band gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk…

Electronic band structures in hydrogenated graphene are theoretically investigated by means of first-principle calculations and an effective tight-binding model. It is shown that regularly designed hydrogenation to graphene gives rise to a…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

We present a theoretical study of Ge-core/Si-shell nanocrystals in a wide bandgap matrix and compare the results with experimental data obtained from the samples prepared by co-sputtering. The empirical tight-binding technique allows us to…

The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…