Related papers: Quantum transport through single phenalenyl molecu…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…
Coherent spin-dependent electronic transport is investigated in a molecular junction made of polymeric chain attached to ferromagnetic electrodes (Ni and Co, respectively). Molecular system is described by a simple Huckel model, while the…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…
We discuss the general transport properties of superconducting quantum point contacts. We show how these properties can be obtained from a microscopic model using nonequilibrium Green function techniques. For the case of a one-channel…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
A theory of electronic transport through molecular wires is applied to analyze characteristics of a long-range electron transfer (ET) through molecular bridges in macromolecules with complex donor/acceptor subsystems. Assuming a coherent…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
Using Green's function equation of motion within Lacroix decoupling scheme, we examine the thermoelectric transport features of a strongly interacting quantum dot coupled between metallic leads. We demonstrate that a qualitative description…
We consider electronic transport through break-junctions bridged by a single molecule in the Kondo regime. We describe the system by a two-channel Anderson model. We take the tunneling matrix elements to depend on the position of the…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…