The role of incoherent scattering effects on charge conduction in molecules can be explored using the phenomenological Landauer-Buttiker's probe (LBP) method. In the past, this easy-to-implement approach has been extensively employed to research incoherent effects in transport, yet mostly limited to mesoscopic devices in linear response. I will describe our recent work in this area. We had demonstrated that the LBP method can capture different transport mechanisms, coherent, incoherent, and a mixed behavior. We had further extended the method to simulate incoherent charge transfer phenomena under finite voltage biases. More recently, we used the LBP technique to simulate the electrical conductance of DNA and its thermopower. I will describe comprehensive simulations of charge conduction in DNA, and demonstrate that in many cases the mechanism of conduction cannot be classified as either tunneling or multi-step hopping. If time allows, I will discuss applications of the LBP method to studies of vibrational heat transfer through molecules.

Charge transport mechanisms in molecular junctions

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.