Related papers: Length-dependent thermopower of single-molecule ju…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
We propose a simple model to study resonant tunneling through an organic molecule between to conducting leads, taking into account the vibrational modes of the molecule. We solve the model approximately analytically in the weak coupling…
Time-dependent currents in molecular junctions can be caused by structural fluctuations or interaction with external fields. In this publication, we demonstrate how the hierarchical quantum master equation approach can be used to study…
We apply the muffin-tin effective medium approximation to calculate the temperature dependence of the resistivity and of the thermopower of amorphous and liquid metals. The results show unambiguously that a large resistivity is accompanied…
We study the thermopower of a quantum dot weakly coupled to two reservoirs by tunnel junctions. At low temperatures the transport through the dot is suppressed by charging effects (Coulomb blockade). As a result the thermopower shows an…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping.…
Employing ab-initio electronic structure calculations combined with the non-equilibrium Green's function technique, we study the dependence of the thermopower Q on the conformation in biphenyl-based single-molecule junctions. For the series…
We study the interplay between quasi-periodic disorder and superconductivity in a 1D tight-binding model with the quasi-periodic modulation of on-site energies that follow the Fibonacci rule and all the eigenstates are multifractal. As a…
Charge and heat transfer through a nanoscale conductor is not only determined by the transmission properties of the electrons, but can also be strongly impacted by coupling to other degrees of freedom in the environment of the conductor.…
Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated…
The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…
Transport of molecular motors, stimulated by interactions with specific links between consecutive binding sites (called ``bridges''), is investigated theoretically by analyzing discrete-state stochastic ``burnt-bridge'' models. When an…
In this paper we investigate the spin-resolved thermoelectric properties of strongly correlated molecular junctions in the linear response regime. The magnetic molecule is modeled by a single orbital level to which the molecular core spin…
We study the thermoelectric effect between a conducting lead and a Majorana edge state. In the tunneling limit, we first use the Landuaer-Buttiker formalism to derive the Mott formula relating the thermopower and the differential…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
It was recently suggested that molecular junctions would be excellent elements for efficient and high-power thermoelectric energy conversion devices. However, experimental measurements of thermoelectric conversion in molecular junctions…
We present a theoretical study of the heat dissipation in single-molecule junctions. In order to investigate the heat dissipation in the electrodes and the relationship between the transmission spectra and the electronic structures, we…