Related papers: Silicon nanowire band gap modification
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…
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…
In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…
The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it…
In this work, we have examined how the multi-vacancy defects induced in the horizontal direction change the energetics and the electronic structure of semiconducting Single-Walled Carbon Nanotubes (SWCNTs). The electronic structure of…
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…
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in…
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…
The low-field electron mobility in rectangular silicon nanowire (SiNW) transistors was computed using a self-consistent Poisson-Schr\"{o}dinger-Monte Carlo solver. The behavior of the phonon-limited and surface-roughness-limited components…
In this paper we show how to link the electronic structures of two III-V systems, one a direct gap material, GaAs, and the other an indirect gap material, GaP, from their bulks right down to the shape of thin nanowires. GaAs and GaP bulk…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
Controlling the bandgap of carbon nanostructures is key to the development and mainstream application of carbon-based nanoelectronic devices. We report density functional theory calculations of the effect of silicon impurities on the…
We systematically study the bulk and finite size effects on the band structure of prototypical line node materials using density functional theory based computations. For the bulk system, we analyze quantum oscillations with changes in the…
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…
Despite many theoretical schemes, the direct experimental observation of supramolecular control on band gap opening in single-walled carbon nanotubes (SWNT) is still lacking. We report experimental and theoretical demonstration of metal to…
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metallic interface with free carries of opposite sign at each…
Strain modulated electronic properties of Si/Ge core-shell nanowires along [110] direction were reported based on first principles density-functional theory calculations. Particularly, the energy dispersion relationship of the…
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high-performance molecular-electronics based devices. However, multiple band gap values commonly observed in the same width…
Substrate and nanotube polarization are shown to change qualitatively a nanotube bandstructure. The effect is studied in a linear approximation in an external potential which causes the changes. A work function difference between the…
The role of reduced dimensionality and of the surface on electron-phonon (e-ph) coupling in silicon nanowires is determined from first principles. Surface termination and chemistry is found to have a relatively small influence, whereas…