Related papers: The role of contacts in molecular electronics
We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
We have examined the electrical transport in disordered molecular solids. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge transport in…
In the last twenty years there has been significant progress in our understanding of quantum transport far from equilibrium and a conceptual framework has emerged through a combination of the Landauer approach with the non-equilibrium Green…
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…
We explore spin dependent transport through a magnetic quantum wire which is attached to two non-magnetic metallic electrodes. We adopt a simple tight-binding Hamiltonian to describe the model where the quantum wire is attached to two…
We derive a microscopic transport theory of multiterminal hybrid structures in which a superconductor is connected to several spin-polarized electrodes. We discuss the non-perturbative physics of extended contacts, and show that it can be…
Numerical and analytical methods are developed for the investigation of contact sets in electrostatic-elastic deflections modeling micro-electro mechanical systems. The model for the membrane deflection is a fourth-order semi-linear partial…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
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…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Two types of optically manipulated quantum electronic devices are considered: a quantum dot and a finite periodic molecular chain, with the period doubled under resonance optical excitation. The stability of the working regimes of the…
The effect of electron-phonon interactions in the conductance through metallic atomic wires is theoretically analyzed. The proposed model allows to consider an atomic size region electrically and mechanically coupled to bulk electrodes. We…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
A single molecule break junction device serves as a tunable model system for probing the many body Kondo state. The low-energy properties of this state are commonly described in terms of a Kondo model, where the response of the system to…
We derive a master equation for the electron transport through molecular wires in the limit of strong Coulomb repulsion. This approach is applied to two typical situations: First, we study transport through an open conduction channel for…