Electron transfer processes play an important role in a great many applications like photovoltaics, transistors and batteries. In particular, charge transfer at the interface of the electrode and the active material represents a crucial step that can significantly limit the performances of devices. Therefore, it is of great importance to understand the electron transfer process and to establish theoretical models in order to design new materials with improved performances. In this regard, molecular junctions, in which a single molecule is bound to two electrodes, are ideal systems to gain insight into electronic transport properties on a molecular level.<br/>In my talk I will introduce a theoretical model  to describe electron scattering and transfer in a molecular junction. The interaction between the electrodes and the molecule is described in terms of system-bath interaction within the wide-band limit and coupling between charge transfer and molecular vibrations is enabled. Notably, a transition from current-driven vibrational excitation to charge transfer can be observed with increasing voltage. Hence, whereas at lower voltages coherent electron transport between the electrodes is dominant, a hopping mechanism is present at higher voltage with significant charge transfer to the molecule. Furthermore, I will discuss the impact of vibronic coupling and the electrode coupling strength on the molecular and charge transfer dynamics.

Theoretical description of molecular junctions: From current-driven dynamics to charge transfer

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

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