相关论文: Electron Transport Through Molecules: Self-consist…

We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…

Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…

We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…

The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…

Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…

We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium methods based on applying an external driving field to the…

We apply a quantum transport theory based on nonequilibrium Green's functions to quantum cascade laser (QCL) structures, treating simultaneously the transmission through the injector regions and the relaxation due to scattering in the…

Nonequilibrium electron transport through the Kondo impurity is investigated numerically for the system with twenty conduction-electron levels. The electron current under finite voltage drop is calculated in terms of the `conductance viewed…

Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…

The electron transport in a 1D conductor with an isolated local defect such as an impurity or a non-adiabatic contact is studied theoretically. New regime of conduction in correlated 1D systems is predicted beyond the well-known regime of…

We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…

Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…

We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…

Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…

Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding…

We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight…

In this research work, roll-to-roll chemical vapor deposited graphene device electronic transport properties are benchmarked to elucidate and comprehend mobility degradation in the real-world commercial application of graphene devices.…

We study the transport through a resonant level coupled to two leads with the latter being described by Wigner's random matrices. By taking appropriate thermodynamic limit before taking the long time limit, we obtain the stationary current…