Related papers: Quantum Interference and Contact Effects in Thermo…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
We develop a theory of thermal transport of weakly interacting electrons in quantum wires. Unlike higher-dimensional systems, a one-dimensional electron gas requires three-particle collisions for energy relaxation. The fastest relaxation is…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
We theoretically investigate the magnetic properties and nonequilibrium dynamics of two interacting ultracold polar and paramagnetic molecules in a one-dimensional harmonic trap in external electric and magnetic fields. The molecules…
We show that coherent electron transport through zero-dimensional systems can be used to tailor the shape of the system's transmission function. This quantum-engineering approach can be used to enhance the performance of quantum dots or…
The conductance of breaking metallic nanojunctions shows plateaus alternated with sudden jumps, corresponding to the stretching of stable atomic configurations and atomic rearrangements, respectively. We investigate the structure of the…
We present a theoretical study of the conductance of atomic junctions comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold electrodes. The aim is to elucidate how the presence of noble gas atoms affects the electronic…
We investigate strategies for increasing the thermopower of crown-ether-bridged anthraquinones. The novel design feature of these molecules is the presence of either (1) crown-ether or (2) diaza-crown-ether bridges attached to the side of…
In this article we review aspects of charge and heat transport in interacting quantum dots and molecular junctions under stationary and time-dependent non-equilibrium conditions due to finite electrical and thermal bias. In particular, we…
The role of local electron-vibration and electron-electron interactions on the thermoelectric properties of molecular junctions is theoretically analyzed focusing on devices based on fullerene molecules. A self-consistent adiabatic approach…
The thermopower of few-electron quantum dots with Kondo correlations is investigated via a hierarchial equations of motion approach. The thermopower is determined by the line shape of spectral function within a narrow energy window defined…
Step edges of topological crystalline insulators can be viewed as predecessors of higher-order topology, as they embody one-dimensional edge channels embedded in an effective three-dimensional electronic vacuum emanating from the…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
Molecular junctions -- whether actual single molecules in nanowire break junctions or artificial molecules realized in coupled quantum dot devices -- offer unique functionality due to their orbital complexity, strong electron interactions,…
Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…
Quantum dots (QDs) are good model systems for fundamental studies of mesoscopic transport phenomena using thermoelectric effects because of their small size, electrostatically tunable properties and thermoelectric response characteristics…
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
Quantum interference, be it destructive or constructive, has a substantial influence on the magnitude of molecular conductance and consequently there is significant interest in predicting these effects. It is commonly thought that…
A recent experimental study showed that, distorting a CoPc molecule adsorbed on a Au(111) surface, a Kondo effect is induced with a temperature higher than 200 K. We examine a model in which an atom with strong Coulomb repulsion (Co) is…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…