相关论文: Electron transport across a metal-organic interfac…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
We report a numerical study of the tunnel conductance through the Schottky barrier at the contact between a semiconducting carbon nanotube and a metal electrode. In a planar gate model the asymmetry between the p--doped and the n--doped…
We present electronic transport measurements in individual Au-catalyst/Ge-nanowire interfaces demonstrating the presence of a Schottky barrier. Surprisingly, the small-bias conductance density increases with decreasing diameter. Theoretical…
Electronic properties of metal-finite semiconducting carbon nanotube interfaces are studied as a function of the nanotube length using a self-consistent tight-binding theory. We find that the shape of the potential barrier depends on the…
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…
An inherent difficulty in studying mesoscopic effects in semiconductor--superconductor hybrid structures is the large Schottky barrier which often forms at the interface. A large technological effort has been invested in in improving the…
Integration of semiconducting transition metal dichalcogenides (TMDs) into functional optoelectronic circuitries requires an understanding of the charge transfer across the interface between the TMD and the contacting material. Here, we use…
An unusual electron transfer phenomenon has been identified from an n-type semiconductor to Schottky metal particles, the result of a unique metal semiconductor interface that results when the metal particles are grown from the…
Contact resistance is a severe performance bottleneck for electronic devices based on two-dimensional layered (2D) semiconductors, whose contacts are Schottky rather than Ohmic. Although there is general consensus that the injection…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
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…
The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the…
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…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
We investigate electron transport across a complex oxide heterointerface of La$_{0.67}$Sr$_{0.33}$MnO$_3$ (LSMO) on Nb:SrTiO$_3$ (Nb:STO) at different temperatures. For this, we employ the conventional current-voltage method as well as the…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
The electronic and magnetic properties of Fe/GaAs(001) magnetic junctions are investigated using first-principles density-functional calculations. Abrupt and intermixed interfaces are considered, and the dependence of charge transfer,…
The electron transport though ferromagnetic metal-superconducting hybrid devices is considered in the non-equilibrium Green's function formalism in the quasiclassical approximation. Attention if focused on the limit in which the exchange…