Related papers: Electron transport through a metal-molecule-metal …
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…
In the linear regime, thermo-electric effects between two conductors are possible only in the presence of an explicit breaking of the electron-hole symmetry. We consider a tunnel junction between two electrodes and show that this condition…
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms…
Transition Voltage Spectroscopy (TVS) has been proposed as a tool to analyze charge transport through molecular junctions. We extend TVS to Au-vacuum-Au junctions and study the distance dependence of the transition voltage V_t(d) for clean…
We describe current-voltage characteristics I(V) of alkyl-ligated gold nanocrystals $\sim 5 nm$ arrays in long screening length limit. Arrays with different alkyl ligand lengths have been prepared to tune the electronic tunnel coupling…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…
We have applied the Numerical Renormalization Group method to study a mesoscopic system consisting of two samples of metal separated by an insulating barrier, with nanometer dimensions, which allows the tunnelling of a single electron from…
We address the quality of electrical contact between carbon nanotubes and metallic electrodes by performing first-principles calculations for the electron transmission through ideal 2- and 3-terminal junctions, thus revealing the physical…
The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
A tunnelling conductivity between a heavy fermion metal and a simple metallic point is considered. We show that at low temperatures this conductivity can be noticeably dissymmetrical with respect to the change of voltage bias. The…
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…
The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…
Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…
The interplay between the electron transport in metal/ferroelectric/metal junctions with ultrathin ferroelectric barriers and the polarization state of a barrier is investigated. Using a model which takes into account screening of…
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…