Related papers: Thermoelectric transport with electron-phonon coup…
We investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…
We discuss the quantum transport of electrons through a resonant tunnel junction coupled to a nanomechanical oscillator at zero temperature. By using the Green's function technique we calculate the transport properties of electrons through…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
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…
Nonequilibrium charge transport through a trimer molecular transistor composed of three quantum dots arranged in a triangular geometry, which is placed on a substrate, has been studied in the presence of electron electron and electron…
We present an analysis of the transient electronic and transport properties of a nanojunction in the presence of electron-electron and electron-phonon interactions. We introduce a novel numerical approach which allows for an efficient…
In this work we consider a current carrying molecular junction with both electron-phonon and electron-electron interactions taken into account. After performing Lang-Firsov transformation and considering Markov approximations in accordance…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
By using nonequilibrium Green's functions and the equation of motion method, we formulate a self-consistent field theory for the electron transport through a single molecular junction (SMJ) coupled with a vibrational mode. We show that the…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Based on exactly mapping of a many-body electron-phonon interaction problem onto a one-body problem, we apply the well-established nonequilibrium Green function technique to solve the time-dependent phonon-assisted tunneling at low…
We investigate the nonequilibrium transport properties of a double quantum dot system connected in parallel to two leads, including intradot electron-electron interaction. In the absence of interactions the system supports a bound state in…
We consider the steady-state thermoelectric transport through a vibrating molecular quantum dot that is contacted to macroscopic leads. For moderate electron-phonon interaction strength and comparable electronic and phononic timescales, we…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
It is theoretically demonstrated that the figure of merit ($ZT$) of quantum dot (QD) junctions can be significantly enhanced when the degree of degeneracy of the energy levels involved in electron transport is increased. The theory is based…
The interplay between spin transport and thermoelectricity offers several novel ways of generating, manipulating, and detecting nonequilibrium spin in a wide range of materials. Here we formulate a phenomenological model in the spirit of…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
We consider a single level quantum dot interacting with a phonon mode and weakly coupled to metallic leads which are subjected to a time dependent gate voltage. Electrical conductance, thermopower, and figure of merit are investigated in…
We investigate models of molecular junctions which constitute minimal Hamiltonians to account for zero-bias-anomaly and the satellite features of inelastic transport by molecular phonons. Through nonlinear transport calculations with the…