Photoinduced Charge Transfer Process

The photoinduced charge transfer process is the fundamental process in a photovoltaic system. Organic photovoltaics contain a donor-acceptor molecular system which undergoes photoinduced charge transfer leading to a large dipole moment. Often the charge transfer properties of such donor-acceptor systems are measured in solution. The dipole moments on the solvent molecules creates a reaction field. To simulate this reaction field we adopt an approach similar to the explicit solvent model proposed by Washel and co-workers. We use Monte Carlo simulations to determine various possible solvent structures. We use a carotenoid-porphyrin-C60 molecular triad as the light-harvesting system. This molecular triad has a very large dipole moment (153 Debye) in the charge separated state. The resulting solvent structures and the reaction field as a function of temperature will be presented.