Organic Solar Cells

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.

Recent Publications:

5 thoughts on “Optimal Polymer Photovoltaics

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  4. I noticed that your group have made full use of the theoretical calculation and computer stimulation to predict co-polymers with well performance. I think this method is crutical and necessary, through stimulation and calculation, some un-necessary experiments can be avoided, more efforts can be put into the most promising co-polymer, this is really exciting. However, a key issue is still hard to be solved by this method, morphology, which is nanoscale and unstable. some factors can influence morphology and then affect the final performance.

    • We’re keenly aware of the morphology / nanomorphology issue. Our whole “designer defect” project aims at addressing the question of charge transport through disordered organics. Stay tuned, we should have some publications on this topic soon.

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