We are studying the “rational” design of novel organic solar cell materials, including generating millions of candidate polymers in a computational database, combined with detailed experimental and theoretical study of charge transport. With collaborators, we also push to improve nano and microscale morphology to improve electrical conductivity. In both projects, we use our expertise in statistical analysis and optimization: understanding the fundamental structure/activity relationships in materials, even in the face of many important variables.
Our work on charge transport have allowed us to simulate and predict optimal nanoscale morphologies and properties needed for high power efficiency. Increasing nanoscale roughness, allowing for highly delocalized charge carriers, and minimizing charge traps are all important parameters.
Energetics and Efficiency
We are using computational methods to drive an “evolutionary algorithm” and quickly locate conducting polymers with tailored band gaps and energetics. Our approach has created a modeling pipeline for filtering through millions of possible co-polymers. To date, we have discovered thousands of high-efficiency candidates and are analyzing trends and synthetic accessibility.
- Sequence Effects in Conjugated Donor–Acceptor Trimers and Polymers
- Effects of Delocalized Charge Carriers in Organic Solar Cells: Predicting Nanoscale Device Performance from Morphology
- Sequence Matters: Determining the Sequence Effect of Electronic Structure Properties in π-Conjugated Polymers – Sequence-Controlled Polymers: Synthesis, Self-Assembly, and Properties – ACS Symposium Series
- Efficient Computational Screening of Organic Polymer Photovoltaics
- Sequence Matters: Modulating Electronic and Optical Properties of Conjugated Oligomers via Tailored Sequence