Electronic: Method development in studies of charge transport in organic materials

Ab-initio and semi-classical calculations are perfomed to investigate electronic structure, molecular structure and charge transport in organic crystals, polymers, and in bulk-heterojunction systems.

This approach has been used to clarify the nature of the electronic structure, the geminate pair energetics and dipoles at the pentacene/C60 interface, as archetype for an interface between a donor molecule and a fullerene electron acceptor.