Related papers: Quantum Interference and Contact Effects in Thermo…
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…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
We investigate the thermoelectric response of single-molecule junctions composed of acyclic cross-conjugated molecules, including dendralene analogues and related iso-poly(diacetylene) (iso-PDA) motifs, in which node-possessing repeat units…
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…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
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…
It is understood that molecular conjugation plays an important role in charge transport through single-molecule junctions. Here, we investigate electron transport through an anthraquinone based single-molecule three-terminal device. With…
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…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
We demonstrate how redox control of intra-molecular quantum interference in phase-coherent molecular wires can be used to enhance the thermopower (Seebeck coefficient) S and thermoelectric figure of merit ZT of single molecules attached to…
As the dimensions of a conductor approach the nano-scale, quantum effects will begin to dominate its behavior. This entails the exciting possibility of controlling the conductance of a device by direct manipulation of the electron wave…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
The thermopower and conductance of atomic-size metallic contacts have been simultaneously measured using a mechanically controllable break junction. For contacts approaching atomic dimensions, abrupt steps in the thermopower are observed…
We report a theoretical study of the thermopower of single-molecule junctions, with focus on phenyl-based molecular junctions. In contrast to prior studies, thermal fluctuations of the torsional angle between the phenyl rings and variations…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
Motivated by recent experiments [Lee et al. Nature 498, 209 (2013)], we present here a detailed theoretical analysis of the Joule heating in current-carrying single-molecule junctions. By combining the Landauer approach for quantum…