Related papers: Mode-selective vibrational excitation induced by n…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
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…
For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
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 thermoelectric response of molecular junctions exhibits large fluctuations, as observed in recent experiments [e.g. Malen J. A. {\sl et al.}, Nano Lett. {\bf 10}, 3406 (2009)]. These were attributed to fluctuations in the energy…
We study the statistical properties of charge and energy transport in electron conducting junctions with electron-phonon interactions, specifically, the thermoelectric efficiency and its fluctuations. The system comprises donor and acceptor…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
Molecular-scale components are expected to be central to nanoscale electronic devices. While molecular-scale switching has been reported in atomic quantum point contacts, single-molecule junctions provide the additional flexibility of…
The connection between molecular vibrations and spin polarization in charge transport through molecular junctions is currently a topic of high interest, with important consequences for a variety of phenomena, such as chirality-induced spin…
We consider a single molecule circuit embedded into solvent. The Born dielectric solvation model is combined with Keldysh nonequilibrium Green's functions to describe the electron transport properties of the system. Depending on the…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
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…
On-demand control of molecular actions is essential for realizing single-molecule functional devices. Such a control can be achieved by manipulating interactions between individual molecules and their nanoscale environment. In this study,…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…