title: Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment.
abstract: This work focuses on two fundamental processes in organic solar cells-exciton dissociation and charge recombination-and describes how quantum-chemical calculations can be exploited to estimate the molecular parameters that determine the rates of these processes. The general concepts behind our approach are illustrated by considering a donor-acceptor complex made of a phthalocyanine (electron donor) molecule and a perylene (acceptor) molecule. The results highlight how the relative rates of the two processes depend on the dimensionality of the molecules, their relative positions, the symmetry of the relevant electronic levels, and the polarity of the medium. It is shown, for instance, that highly symmetric configurations of the complex can strongly limit charge recombination; this emphasizes the need for a fine control of the supramolecular organization at organic-organic interfaces in donor-acceptor blends.
authors.affiliation: Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium.
authors.forename: Vincent
authors.initials: V
authors.lastname: Lemaur
authors.forename: Michelle
authors.initials: M
authors.lastname: Steel
authors.forename: David
authors.initials: D
authors.lastname: Beljonne
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
authors.forename: Jérôme
authors.initials: J
authors.lastname: Cornil