Modeling Particle Transport in 1D Atomic Lattices with Overlap Impurities

Evan Johnson (Western Washington University),

Brandon Peden (Western Washington University), Seth Rittenhouse (United States Naval Academy and Western Washington University)

We examine the transport properties of short molecular wires containing an atomic orbital overlap impurity that is weakly coupled to two electron reservoirs by two methods, a single-particle scattering model and a quantum master equation many-body approach. The electronic current predicted by the two approaches agree qualitatively. For certain parameter regimes, the current can be dramatically changed due to the presence of an interference minimum in the transmission coefficient. This minimum manifests itself in the steady-state solutions to the quantum master equation as a dark state which is decoupled from the electronic reservoirs. In both cases, the effects are due to long-range hopping from the overlap impurity. We conclude that each model sufficiently captures the underlying physics of the system and that the interference behavior in the single particle transmission coefficient is well described by a quantum master equation with long-range system reservoir coupling.