Related papers: Quantum transport through single phenalenyl molecu…
Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer…
We present a simple and reliable method for making electrical contacts to small organic molecules with thiol endgroups. Nanometer-scale gaps between metallic electrodes have been fabricated by passing a large current through a…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
In this article, we consider a theoretical model for a type I Weyl semimetal, under the presence of a diluted uniform concentration of torsional dislocations. By a mathematical analysis for partial wave scattering (phase-shift) for the…
We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
An electronic orbital of a dihedral angle of a molecular chain is introduced. A tight-binding Hamiltonian on the basis of the dihedral orbitals is defined. This yields the Green's function between two dihedral angles of the chain. It is…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…
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…
The transport in complex multiple quantum well heterostructures is theoretically described. The model is focused on quantum cascade detectors, which represent an exciting challenge due to the complexity of the structure containing 7 or 8…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
In the present work we theoretically analyze thermoelectric transport in single-molecule junctions (SMJ) characterized by strong interactions between electrons on the molecular linkers and phonons in their nuclear environments where…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
We generalize the fermionic renormalization group method to describe analytically transport through a double barrier structure in a one-dimensional system. Focusing on the case of weakly interacting electrons, we investigate thoroughly the…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…
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…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…