Related papers: Electronic properties, doping and defects in chlor…
Recent experiments show that the relative dielectric constant $\epsilon$ of water confined to a film of nanometric thickness reaches a strikingly low value of 2.1, barely above the bulk's 1.8 value for the purely electronic response. We…
We insert and manipulate a single chlorine atom in chlorine monolayer on a Si(100)-2x1 surface using a scanning tunneling microscope. Two objects were created - a Cl atom in a groove between two dimer rows, and bridge-bonded Cl on a silicon…
We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the the stability, the gap states and the energy gap of the system…
When the sulfur element is hyperdoped into crystalline silicon to a supersaturated density of 1020 cm-3, it can enhance the sub-bandgap light absorption of silicon from 0 to 70%, with the antireflection of surface dome structures. On the…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption…
Silicon carbide (SiC), is an artificial semiconductor used for high-power transistors and blue LEDs, for its extraordinary properties. SiC would be attractive for more applications, but large-scale or large-surface area fabrication, with…
The role of local fields in the optical response of silicon nanocrystals is analyzed using a tight binding approach. Our calculations show that, at variance with bulk silicon, local field effects dramatically modify the silicon nanocrystal…
The interior of nanoscale crystals experiences stress that compensates the capillary forces and that can be large, in the order of 1 GPa. Various studies have speculated on whether and how this surface-induced stress affects the stability…
The nonlinear characteristics of hydrogenated amorphous silicon nanowires are experimentally demonstrated. A high nonlinear refractive index, n2=1.19 x 10-17 m2/W, combined with a low two-photon absorption, 0.14 x 10-11 m/W, resulted in a…
We study the electronic properties of spherical quantum dot quantum well nanocrystals within a symmetry-based tight-binding model. In particular, the influence of a concentric monolayer of HgS embedded in a spherical CdS nanocrystal of…
Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…
We report electronic structure calculations within density functional theory for the hydrated superconductor Na_{1/3}CoO_2(1.33)H_2O and compare the results with the parent compound Na_{0.3}CoO_2. We find that the intercalation of water…
Nanostructured silicon is a promising material for thermoelectric conversion, because the thermal conductivity in silicon nanostructures can be strongly reduced with respect to that of bulk materials. We present thermal conductivity…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
In this review, we highlight the role of halogenated compounds in the colloidal synthesis of nanostructured semiconductors. Halogen-containing metallic salts used as precursors and halogenated hydrocarbons used as ligands allow stabilizing…
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…
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…