相关论文: Small polaron formation in dangling-bond wires on …

Dangling bond wires on Si(001) are prototypical one dimensional wires, which are expected to show polaronic and solitonic effects. We present electronic structure calculations, using the tight binding model, of solitons in dangling-bond…

Injecting charge into dangling bond wires on Si(001) has been shown to induce polarons, which are weakly coupled to the underlying bulk phonons. We present elevated temperature tight binding molecular dynamics simulations designed to obtain…

We study numerically self-trapped (polaron) states of quasiparticles (electrons, holes or excitons) in a deformable nanotube formed by a hexagonal lattice, wrapped into a cylinder (carbon- and boron nitride-type nanotube structures). We…

New advances in single-atom manipulation are leading to the creation of atomic structures on H passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and…

We study here polaron (soliton) states of electrons or holes in a model describing carbon-type nanotubes. In the Hamiltonian of the system we take into account the electron-phonon interaction that arises from the deformation dependencies of…

The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…

We find that spin-polarized ground states emerge in nanofacets which are self-organized on SiC (0001) surfaces. Our large-scale density-functional calculations reveal that the nanofacet formed by bunching of single bilayer steps generates…

We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…

When a one-dimensional (1D) semiconductor nanostructure is immersed in a sluggish polar solvent, fluctuations of the medium may result in the appearance of localized electronic levels inside the band gap. An excess charge carrier can occupy…

Short dangling bond wires (DB wires), fabricated on H-terminated Si(001) surfaces, show patterns of displacement that depend on their length. We have performed density function calculations, with and without spin-polarisation, designed to…

Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…

By considering a metal/polymer/metal structure within a tight-binding one-dimensional model, we have investigated the polaron formation in the presence of an electric field. When a sufficient voltage bias is applied to one of the metal…

It has long been anticipated that the ultimate in miniature circuitry will be crafted of single atoms. Despite many advances made in scanned probe microscopy studies of molecules and atoms on surfaces, challenges with patterning and limited…

Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.…

In a solid, electrons can be scattered both by phonons and other electrons. First proposed by Landau, scattering by phonons can lead to a composite entity called a polaron, in which a lattice distortion traps an itinerant electron (or hole)…

Electronic structure calculations for atomic wire of metals like Al, Ga and In are performed for a patterned dihydrogeneted Si(001):1 $\times$ 1 in search of structures with metallic behavior. The dihydrogeneted Si(001) is patterned by…

Polarons are composite quasiparticles comprising electronic charge carriers taken together with the alterations they induce in surrounding condensed matter. Strong-coupling polarons form when electronic charge carriers become self-trapped:…

We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed…

We prove theoretically the possibility of electric-field controlled polaron formation involving flexural (bending) modes in suspended carbon nanotubes. Upon increasing the field, the ground state of the system with a single extra electron…

Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…