Related papers: Semi-Empirical Model for Nano-Scale Device Simulat…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
We investigate the quasi-particle and transport properties of a model describing interacting Dirac and Weyl semimetals in the presence of local Hubbard repulsion $U$, where we explicitly include a deviation from the linearity of the…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
A theoretical approach for the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. It consists in a resummation of the dominant Feynman diagrams…
We review a calculation of the quantum corrections to electrical transport in graphene using the trajectory-based semiclassical method. Compared to conventional metals, for graphene the semiclassical propagator contains an additional…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
One-dimensional nanoscale devices, such as semiconductor nanowires (NWs) and single- walled carbon nanotubes (SWNTs), have been intensively investigated because of their potential application of future high-speed electronic, optoelectronic,…
We study contact effects on electron transport across a molecular wire sandwiched between two semi-infinite (carbon) nanotube leads as a model for nanoelectrodes. Employing the Landauer scattering matrix approach we find that the…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
We present an investigation in the device parameter space of band-to-band tunneling in nanowires with a diamond cubic or zincblende crystalline structure. Results are obtained from quantum transport simulations based on Non-Equilibrium…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
A model describing spin-polarized current via discrete energy levels of a metallic nanoparticle, which has strongly asymmetric tunnel contacts to two ferromagnetic leads, is presented. In absence of spin-relaxation, the model leads to a…
We present a detailed comparison between theoretical predictions on electron scattering processes in metallic single-walled carbon nanotubes with defects and experimental data obtained by scanning tunneling spectroscopy of Ar$^+$ irradiated…
Nanostructuring on length scales corresponding to phonon mean free paths provides control over heat flow in semiconductors and makes it possible to engineer their thermal properties. However, the influence of boundaries limits the validity…
The electronic transport properties of heavy-fermion systems were calculated based on a semiphenomenological approach to the lattice non-crossing approximation in the limit of infinite local correlations augmented by crystal-field effects.…
Electron transport in Ge at various temperatures down to 20 mK has been investigated using particle Monte Carlo simulation taking into account ionized impurity and inelastic phonon scattering. The simulations account for the essential…