Organic solar cells Some Insights from Quantum Chemistry

Prof. Dr. B. Engels
Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Allemagne

Lundi, 25 octobre 2010,
11h00 Salle RAPHAEL 2&3
site d Ivry-sur-Seine

Due to their low production costs organics-based solar cells have attracted considerable interest. Their main drawback is the low efficiency arising from the charge carrier and exciton transport properties. They strongly depend on the mutual orientation of the monomers in crystals, thin films or aggregates and the character of the electronically excited states. In the present talk these aspects are investigated for perylene bisimide (PBI) based materials by means of a theoretical protocol which includes appropriate quantum chemical and quantum dynamical methods.
In the first part of the talk we will focus on a new mechanism for trapping states and discuss which quantum chemical approaches are able to describe the excited states appropriately. In the second part of the talk we will briefly discuss approaches which are able to describe the charge carrier and exciton transport properties on a wider scale.