相关论文: A Density Functional Theory Based Electron Transpo…

In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing ferrocene moieties in both branches which due to their metal…

In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moiety which is connected to i) thiol anchor groups on both…

We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…

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 present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…

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…

We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…

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…

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…

Nonequilibrium 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 nanojunctions in the coherent…

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…

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…

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…

Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…

Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…

An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…

The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…

Conjugated molecules are materials which are widely studied and developed for molecular electronic technologies focusing on single molecule devices. In this paper we observed the molecular conductance of single molecule based on n phenyl…

For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…