Barry D. Dunietz at Kent State University is supported in an award from the Chemical Theory, Models and Computational Methods program to develop and implement computational models to study electron transfer and transport processes involved in solar-to-electric energy conversion using organic materials. The modeling supports related experimental efforts for synthesizing the materials and fabricating devices with the goal of improving their energy conversion efficiency. The project involves outreach activity that seeks to engage large numbers of high school students in a college-level curriculum and to expose the students to research within the chemistry department. The investigator partners with high schools in the area and collaborates with Kent State University (KSU)-based programs to effectively integrate the young students into the teaching and research activities of the chemistry department.
The Dunietz group develops and implements computational models to study electron transfer and transport (ETT) processes involved in solar-to-electric energy conversion using organic semiconducting materials. The computational approach addresses challenges in modeling charge transfer electronic states and the effects of coupling to the environment such as solvation, binding to electrodes and thenmorphology of organic thin films. The modeling requires the appropriate treatment of the underlying states, the coupling to extended systems, and the reaction kinetics induced by exciton generation. Both density functional theory and time-dependent density functional theory are used as well as molecular dynamics tools for ETT through organic solid crystals. The group investigates related spectroscopic studies and physical measurements to benchmark this approach and to provide mechanistic insight into ETT processes. Ultimately the studies combined with related experimental efforts have the potential to improve organic photo-voltaic applications.
