Charge generationtransport in organic materials

The generation of mobile charges and their transport across organic layers are commonly the most critical steps affecting the performance of organic-based electronic devices. At ambient temperatures, intermolecular hopping of self-localized charge carriers is expected to dominate the transport mechanism, whose properties can be accurately described by quantum-chemical calculations which, however, face a challenge when the nanostructure of the material has to be simultaneously addressed together with single-molecule aspects. Our recent work tries to understand the physico-chemical principles behind the performance of the theoretical methods commonly employed, as well as to pave the way towards full understanding of the transport mechanism by applying optimized theoretical methods. This would finally allow the performance of computationally guided molecular engineering of novel molecules, not yet synthesized, and anticipate the reasons for their expected performance in organic-based electronic devices.