Related papers: Modeling transport through single-molecule junctio…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
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 show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
The field of molecular electronics has emerged from efforts to understand electron propagation through single molecules and to use them in electronic circuits. Serving as a testbed for advanced theoretical methods, it reveals a significant…
We studied the noise spectra of molecule-free and molecule-containing mechanically controllable break junctions. Both types of junctions revealed typical 1/ f noise characteristics at different distances between the contacts with square…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
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…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…
We present a theoretical analysis aimed at understanding electrical conduction in molecular tunnel junctions. We focus on discussing the validity of coherent versus incoherent theoretical formulations for single-level tunneling to explain…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
We explore multi-terminal quantum transport through a benzene molecule threaded by an Aharonov-Bohm flux $\phi$. A simple tight-binding model is used to describe the system and all the calculations are done based on the Green's function…
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…
A central open question in chiral-induced spin selectivity (CISS) is whether weak electron-phonon coupling in a helical molecular junction can generate a sizable spin polarization in two-terminal transport without invoking additional strong…