相关论文: Interplay of electron and phonon channels in the r…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…
Electronic current flowing in a molecular electronic junction dissipates significant amounts of energy to vibrational degrees of freedom, straining and rupturing chemical bonds and often quickly destroying the integrity of the molecular…
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…
We present a formulation of a nonequilibrium Green's function method for thermal current in nanojunction atomic systems with nonlinear interactions. This first-principle approach is applied to the calculation of the thermal conductance in…
A nonperturbative dynamical coupling approach based on tight-binding molecular dynamics is used to evaluate the electron-ion (electron-phonon) coupling parameter in irradiated semiconductors as a function of the electronic temperature up to…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
The energy dissipation and heat flows associated with the particle current in a system with a molecular junction are considered. In this connection, we determine the effective temperature of the molecular oscillator that is compatible with…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…
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…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
A three terminal nanoscale refrigeration concept based on a vibron-coupled quantum dot hybrid system coupled to two electronic reservoirs and a phonon bath is proposed and analyzed in detail. While investigating the non-trivial role of…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…
Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the…
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…
Thermal engineering of quantum devices has attracted much attention since the discovery of quantized thermal conductance of phonons. Although easily submerged in numerous excitations in macro-systems, quantum behaviors of phonons manifest…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the individual nanosheets.…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
While heating of a current carrying Ohmic conductors is an obvious consequence of the diffusive nature of the conduction in such systems, current induced cooling has been recently reported in some molecular conduction junctions. In this…
We consider an open molecular junction in which electrons are coupled to multi-mode phonons. Using a master equation approach for equilibrated phonons, we show that nearly-degenerate phonon modes can be mapped into an effective single mode,…