Theory of charge separation in organic photovoltaics interfaces
Prof. Alessandro Troisi (University of Warwick)
The key process in organic photovoltaics cells is the separation of an exciton, close to the donor/acceptor interface into a free hole (in the donor) and a free electron (in the acceptor). In an efficient solar cell, the majority of absorbed photons generate such hole-electron pairs but it is not clear why such a charge separation process is so efficient in some blends (for example in the blend formed by poly(3-hexylthiophene) (P3HT) and a C60 derivative (PCBM)) and how can one design better OPV materials. In this talk a combination of atomistic model and phenomenological theories is presented and a rather different view of the charge separation process is proposed. A discussion on the actual role of computational and theoretical models in the development of organic electronics is presented and few examples of genuine material properties predictions based on computational models are given.