Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intermolecular charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC 60 BM:PDDTT model of an organic solar cell. These theoretical methods and calculation techniques not only promote deeper understanding of the connection between chemical structures and the optical and electronic properties of the donor–acceptor system but also can be used to rational design novel donor–acceptor system.