Related papers: Gaining insight into molecular tunnel junctions wi…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
We use spin-transfer-driven ferromagnetic resonance (ST-FMR) to measure the spin-transfer torque vector T in MgO-based magnetic tunnel junctions as a function of the offset angle between the magnetic moments of the electrodes and as a…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues,…
We investigate the origin of asymmetry in the measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry. We establish that such molecules can exhibit asymmetric I-V characteristics due to unequal…
The rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime. Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic…
A theory for light-induced current by strong optical pulses in molecular-tunneling junctions is described. We consider a molecular bridge represented by its highest occupied and lowest unoccupied levels, HOMO and LUMO, respectively. We take…
Multi-heme cytochromes (MHC) are fascinating proteins used by bacterial organisms to shuttle electrons within and between their cells. When placed in a solid state electronic junction, they support temperature-independent currents over…
The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas-Fermi type screening model. In particular, the relationship between this profile and the lateral molecular cross section is…
We have carried out calculations of current-voltage characteristics for the electron tunnel current through a junction with a thin insulating ferroelectric barrier assuming that interface transmissions for the left and right interfaces…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
The description of transport phenomena in devices consisting of arrays of tunnel junctions, and the experimental confirmation of these predictions is one of the great successes of mesoscopic physics. The aim of this paper is to give a…
Molecular vibrational transitions are prime candidates for model-independent searches for variation of the proton-to-electron mass ratio. Searches for present-day variation achieve highest sensitivity with deep molecular potentials. We…
A polarity-dependent reversible change in the current-voltage characteristics between states corresponding to different values of the excess current ${{I}_{exc}}$ is observed for bias voltages of several hundred millivolts in…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
Accurate electrical amplification is essential in molecular electronics for measuring conductance through atomic and molecular junctions, where currents often span several orders of magnitude. In this work, we present a systematic design…