Related papers: Electron transport through a metal-molecule-metal …
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
Temperature ($T$) dependent conductance $G = G(T)$ data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of $\ln G$…
We investigate electron transport through a mixed-valence molecular complex in which an excess electron can tunnel between hetero-valent transition metal ions, each having a fixed localized spin. We show that in this class of molecules the…
Based on the non-equilibrium Green's function (NEGF) technique and the Landauer-B\"{u}ttiker theory, the possibility of a molecular spin-electronic device, which consists of a single C$_{60}$ molecule attached to two ferromagnetic…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
A theory of transverse electron transport coupled with heat transfer in semiconductor thin films is developed conceptually modeling structures of modern electronics. The transverse currents generate Joule heat with positive feedback through…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
It is shown that at low temperatures and moderate electron dephasing the electron transmission function reveales a structure containing information about donor/acceptor sites effectively participating in the electron transfer (ET) processes…
We study theoretically the electron transport in a 1D conductor adiabatically connected to a superconducting and normal metal leads. In the case of non-interacting we show that ac voltage applied along with dc voltage modifies I-V curve…
The bias dependence of the tunnel magnetoresistance (TMR) of Fe/MgO/Fe tunnel junctions is investigated theoretically with a fully self-consistent scheme that combines the non-equilibrium Green's functions method with density functional…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
We explore the thermoelectric properties of gold atomic chains bridging gold electrodes by means of \textit{ab initio} and semi-empirical calculations, and heuristic reasoning. We predict the thermoelectric voltage induced by a temperature…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
We study the electron transport through the quantum dot coupled to the normal metal and BCS-like superconductor (N - QD - S) in the presence of the Kondo effect and Andreev scattering. The system is described by the single impurity Anderson…