My research lies in the broad field of light-matter interactions in molecular species and condensed phase materials with a focus on their applications in clean energy technologies such as photovoltaics, photo-catalysis, and bioimaging. I propose to carry out computational studies to understand the photophysics of push-pull/rotor-based fluorophores. The proposed research aims for rational design of new fluorophores with enhanced quantum yield, in collaboration with the experimental group at the Penn State University. Specifically, I will calculate photo absorption/emission spectra of synthesized fluorophores and their dependence on local environments and molecular structures, using the new computational spectroscopy tools that I recently developed. These computational studies will facilitate the understanding of mechanisms that govern the photochemical processes in push-pull/rotor-based fluorophores, and aid in the rational design of the next generation bio-detectors. This research will also lay the theoretical groundwork to support collaborations with other cutting-edge research efforts in CEI.
Advisor: Xiaosong Li – Chemistry