Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions.

Vibrationally mediated control of single-electron transmission in weakly coupled molecule-metal junctions

Too Hot for Photon-Assisted Transport: Hot-Electrons Dominate Conductance Enhancement in Illuminated Single-Molecule Junctions.

We investigate light-induced conductance enhancement in single-molecule junctions via photon-assisted transport and hot-electron transport. Using 4,4'-bipyridine bound to Au electrodes as a prototypical single-molecule junction, we report a 20-40% enhancement in conductance under illumination with 980 nm wavelength radiation. We probe the effects of subtle changes in the transmission function o...

Simple and Accurate Method for Time-Dependent Transport along Nanoscale Junctions

A simple method that accurately captures the dynamics of metal− molecule−metal junctions under the influence of time-dependent driving forces is presented. In the method, the metallic contacts are modeled explicitly as a discrete set of levels that are dynamically broadened via an artificial damping term in the equations of motion. The approximations that underlie the method are revealed via a ...

Exact solution for charge solitons in two coupled one-dimensional arrays of small tunnel junctions.

An exact solution for the potential profile of two coupled one-dimensional arrays each with m junctions with equal junction capacitances C , equal stray capacitances C0 , and equal coupling capacitances Cc is presented. Analytical expressions for the total free energy as well as the injection threshold voltage Vt of various charge solitons ~an electron-hole pair, a single charge soliton, or a c...

A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions.

We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)]. To properly describe vibrational quantum effects in the transport characteristics, we introduce a simple transformation rewriting the Hamiltonian in terms o...