Related papers: Semi-Empirical Model for Nano-Scale Device Simulat…
A 1D model study of charge transport in nano-devices is made by comparing multi-configuration time dependent Hartree-Fock and frozen core calculations. The influence of exchange and Coulomb correlation on the tunneling current is…
State of the art quantum transport models for semiconductor nanodevices attribute negative (positive) unit charges to states of the conduction (valence) band. Hybrid states that enable band-to-band tunneling are subject to interpolation…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
Metals with values of the resistivity and the Hall coefficient much larger than typical ones, e.g., of sodium, are called semimetals. We suggest a model for semimetals which takes into account the strong Coulomb repulsion of the charge…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…
A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…
There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…
In this work we describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle. Starting from Hartree-Fock theory and making use of the free electron-gas model we propose a simple scheme to…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
As applied to the numerical simulation of electron transport and scattering processes in semiconductors an efficient model describing the scattering of electrons by the ionized impurities is proposed. On the example of GaAs at 77 and 300 K…
We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…