Related papers: Thermoelectric transport with electron-phonon coup…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We present a combined treatment of the non-equilibrium dynamics and transport of electrons and phonons by carrying out \textit{ab initio} calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the…
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
We consider a transmission line resonator which is driven by electrons tunneling through a voltage-biased tunnel junction. Using the Born-Markovian quantum master equation in the polaron basis we investigate the nonequilibrium photon state…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
We calculate the nonequilibrium conductance through a molecule or a quantum dot in which the occupation of the relevant electronic level is coupled with intensity $\lambda$ to a phonon mode, and also to two conducting leads. The system is…
We study the nonequilibrium steady state thermodynamics of a photodevice which can operate as a solar cell or a photoconductor, depending on the degree of asymmetry of the junction. The thermodynamic efficiency is captured by a single…
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…
We study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition…
We investigate the thermopower of single molecules weakly coupled to metallic leads. We model the molecule in terms of the relevant electronic orbitals coupled to phonons corresponding to both internal vibrations and to oscillations of the…
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…
Correlation effects in the transport properties of a single quantum level coupled to electron reservoirs are discussed theoretically using a non-equilibrium Green functions approach. Our method is based on the introduction of a second-order…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Thermoelectric effects in a quantum dot coupled to the source and drain charge reservoirs are explored using a nonequilibrium Green's functions formalism beyond the Hartree-Fock approximation. Thermal transport is analyzed within a linear…
We study phonon transport in junctions of two harmonic reservoirs coupled together by a spring. The exact steady-state heat currents and thermal conductance are calculated using nonequilibrium Green's functions. We find that the heat…
Low-dimensional electronic and glassy phononic transport are two important ingredients of highly-efficient thermoelectric material, from which two branches of the thermoelectric research emerge. One focuses on controlling electronic…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
The transition probability for a one dimensional tunneling electron coupled to acoustical phonons is calculated, with the Feynman path-integral method for zero temperature. We considered a realistic electron phonon interaction (deformation…