相关论文: Electron transport through single conjugated organ…

We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…

In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…

A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…

Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…

We study electronic transport through a quantum point contact, where the interaction between the electrons is approximated by a contact potential. Our numerical approach is based on the non-equilibrium Green function technique which is…

In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…

We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…

The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…

Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are…

Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…

The field of molecular electronics has emerged from efforts to understand electron propagation through single molecules and to use them in electronic circuits. Serving as a testbed for advanced theoretical methods, it reveals a significant…

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…

We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…

The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…

We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…

We calculate electron transport through molecular monolayers of saturated alkanes with point defects from first principles. Single defects (incorporated Au ions, kinks, dangling bonds) produce deep localized levels in the gap between…

Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…

Monitoring electronic properties of 2D materials is an essential step to open a way for applications such as electronic devices and sensors. From this perspective, Bernal bilayer graphene (BLG) is a fairly simple system that offers great…

Fermi-edge singularity changes in a dramatic way in a nonequilibrium system, acquiring features which reflect the structure of energy distribution. In particular, it splits into several components if the energy distribution exhibits…