Related papers: Orientation-dependent stability and quantum-confin…
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…
Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…
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…
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…
The thermoelectric properties of cubic zincblend silicon carbide nanowires (SiCNWs) with nitrogen impurities and vacancies along [111] direction are theoretically studied by means of atomistic simulations. It is found that the…
In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle…
In this paper we present a detailed analysis of the atomic and electronic structure of GaAs nanowires using first-principles pseudopotential calculations. We consider six different types of nanowires with different diameters all grown along…
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…
The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…
It is suggested that low dimensionality can improve the thermoelectric (TE) power factor of a device, offering an enhancement of the ZT figure of merit. In this work the atomistic sp3d5s*-spin-orbit-coupled tight-binding model and the…
The two-dimensional (2D) C3N has emerged as a material with promising applications in high performance device owing to its intrinsic bandgap and tunable electronic properties. Although there are several reports about the bandgap tuning of…
We report ab initio investigations of hexagon-shaped, [111]/[0001] oriented III-V semiconductor nanowires with varying crystal structure, surface passivation, surface orientation, and diameter. Their stability is dominated by the free…
We analyze the influence of spatial orientation on the optical response of hydrogenated silicon quantum wires. The results are relevant for the interpretation of the optical properties of light emitting porous silicon. We study…
We analyze the effect of low dimensionality on the electrical conductivity ({\sigma}) and Seebeck coefficient (S) in ultra-narrow Si nanowires (NWs) by employing atomistic considerations for the electronic structures and linearized…
The structural, electronic and optical properties of Si nanocrystals of different size and shape, passivated with hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embedded and free, suspended…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
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…
Bandstructure effects in the electronic transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 10-band sp3d5s* semi-empirical atomistic tight-binding model coupled…
This work reports the strain effect on the electrical properties of highly doped n-type single crystalline cubic silicon carbide (3C-SiC) transferred onto a 6-inch glass substrate employing an anodic bonding technique. The experimental data…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…