相关论文: Solvent induced current-voltage hysteresis and neg…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
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…
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…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
We evaluate the non-equilibrium single particle Green's functions in the steady state of the interacting resonant level model (IRLM) under the effect of an applied bias voltage. Employing the so-called auxiliary master equation approach, we…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…
We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
In a nanoscale molecular junction at finite bias voltage,the intra-molecular distribution of vibrational energy can strongly deviate from the thermal equilibrium distribution and specific vibrational modes can be selectively excited in a…
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…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
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…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…