Related papers: Nonlinear conductance in molecular devices: molecu…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
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…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
We theoretically analyzed transport properties of a molecular network constructed of gold nanoparticles linked with oligophenylenevinulene (OPV) molecules. We showed that the conductance of such system was strongly reduced when…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
We develop a theory for density, disorder, and temperature dependent electrical conductivity of bilayer graphene in the presence of long-range charged impurity scattering as well as an additional short-range disorder of independent origin,…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
Electron transport properties of a non-interacting mesoscopic ring sandwiched between two metallic electrodes are investigated by the use of Green's function formalism. We introduce a parametric approach based on the tight-binding model to…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
We address the ballistic transmission of charge carriers across ordered line defects in monolayer transition metal dichalcogenides. Our study reveals the presence of a transport gap driven by spin-orbit interactions, spin and valley…
Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…
Recent advances in synthesis and electrical characterization of nanofibers and nanotubes made out of various conjugated polymers attract attention of the research community to studies of transport properties of these materials. In this work…
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 present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
The dependence of the transport properties on the specific location of the Fermi level in molecular electronics devices is studied by using electrodes of different materials. The zero-bias transport properties are shown to depend…