CPM Seminar

How electronic structure calculations can help in the design of new polymers for photovoltaic applications

Michel Côté

Université de Montréal

Organic photovoltaic devices are presently the subject of intense research since they could propose alternative solar energy solutions. Their main advantages are probably their reduced fabrication cost as compared to inorganic devices and the possibility to make flexible and light weight devices. Although devices made of organic materials such as polymers are not as efficient as inorganic semiconductors, their performance is increasing rapidly reaching presently close to 10%. The search for better photovoltaic polymers is very active, and ab initio calculations can help in this pursuit by assessing potential polymers and evaluate their value even before they are synthesized. Of the desirable properties, the band gap is surely crucial to improve efficiency and some candidate polymers that have better tuned optical properties to the solar spectrum will be presented. Another important issue for organic device is carrier mobilities. Results of new polymers designed to have enhance mobilities will also be presented. Finally, an improved computational approach to address the calculations of the electronic properties of organic materials based on the GW methods will be addressed.