Related papers: Transport through molecular junctions with a noneq…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues,…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
We study the full-counting statistics of charges transmitted through a single-level quantum dot weakly coupled to a local Einstein phonon which causes fluctuations in the dot energy. An analytic expression for the cumulant generating…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
We present a fully nonequilibrium calculation of the low-temperature transport properties of a single molecular quantum dot coupled to local phonon mode when an ac field is applied to the gate. The resonant behavior is shown in the…
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single…
We study the statistical properties of charge and energy transport in electron conducting junctions with electron-phonon interactions, specifically, the thermoelectric efficiency and its fluctuations. The system comprises donor and acceptor…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
We study inelastic effects on the electronic current noise in molecular junctions, due to the coupling between transport electrons and vibrational degrees of freedom. Using a full counting statistics approach based on the generalized…
The linear and nonlinear transport properties of the single-electron transistor at the degeneracy point are investigated for the case of weak single-mode tunnel junctions. Two opposing scenarios are considered, distinguished by whether or…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
We consider transport through a vibrating molecular quantum dot contacted to macroscopic leads acting as charge reservoirs. In the equilibrium and nonequilibrium regime, we study the formation of a polaron-like transient state at the…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
The interplay between vibrational modes and Kondo physics is a fundamental aspect of transport properties of correlated molecular conductors. We present theoretical results for a single molecule in the Kondo regime connected to left and…