Event

Abstract 

Chemical intuition is well developed for single molecules but the extent to which disorder in solid state molecular materials contributes to their properties is poorly understood. In particular, molecular materials move charges in some directions much more efficiently than others due to the packing of the molecules. Noncovalent interactions between the molecular components mean that dynamic disorder in these materials can have a large impact on the electronic properties of these materials at room temperature. This work explores how packing and vibrations in organic crystals affect charge transport in light driven devices. In particular, the size of dynamic disorder due to phonons or electronic excitation of molecules in the crystal is predicted for well-ordered high-mobility single crystals. 

Research 

Focusing on the development of models at the interface of experiment and theory, we use quantum chemistry to interrogate the chemical physics of catalytic materials and improve fundamental understanding of structure-activity relationships in catalytic processes. Our approach uses the recent advances in computing power and method development to increase the reliability of experimental comparison and theoretically predicted materials from atomic to nanoscale. Specifically, we use both local orbital and plane-wave basis set density functional theory (DFT) to develop models to investigate fundamental electronic processes, especially charge and energy transfer, electron transport, and catalytic reactivity, in complex electronic systems.

We are particularly interested in designing computational methods to predict experimentally relevant and measurable phenomena, as well as using fundamental theoretical studies to suggest new avenues for experimental study.

https://chemistry.cas.lehigh.edu/people/lisa-fredin

Host: Dr. Nitzan