相关论文: Electron transport across a metal-organic interfac…
For several years the electronic structure properties of the novel two-dimensional system silicene have been studied extensively. Electron transport across metal-silicence junctions, however, remains relatively unexplored. To address this…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
A systematic transport study of the ballistic electron emission microscopy (BEEM) of Au/Si(100) and Au/Si(111) Schottky barriers for different thicknesses of the metal layer and different temperatures is presented. It is shown that the…
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…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…
Using single-crystal transistors, we have performed a systematic experimental study of electronic transport through oxidized copper/rubrene interfaces as a function of temperature and bias. We find that the measurements can be reproduced…
Schottky barrier field-effect transistors (SBFETs) based on few and mono layer phosphorene are simulated by the non-equilibrium Green's function formalism. It is shown that scaling down the gate oxide thickness results in pronounced…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
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…
By carrying out density functional theory (DFT) analysis within the Keldysh non-equilibrium Green's function (NEGF) framework, we investigate the quantum transport properties of Au-C60-Au molecular junctions from the first principles. We…
Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonable computational cost. In this work we present a new…
We report a study on the relationship between structure and electron transport properties of nanoscale graphene/pentacene interfaces. We fabricated graphene/pentacene interfaces from 10-30 nm thick needle-like pentacene nanostructures down…
The theory of charge and spin transport in forward-biased Schottky barriers reveals characteristic and experimentally relevant features. The conductance mismatch is found to enhance the current induced spin-imbalance in the semiconductor.…
We theoretically investigate electron spin injection and spin-polarization sensitive current detection at Schottky contacts between a ferromagnetic metal and an n-type or p-type semiconductor. We use spin-dependent continuity equations and…
We have investigated electron transport in Nb doped SrTiO$_3$ single crystals for two doping densities. We find that the resistivity and mobility are temperature dependent in both whereas the carrier concentration is almost temperature…
We address the question of the spatial resolution of ballistic electron emission microscopy (BEEM) of Shottky barriers in Au(111)/Si(100) and Au(111)/Si(111) interfaces. A novel combination of Green-function and k-space Ensemble-Monte-Carlo…