title: Impact of bridging units on the dynamics of photoinduced charge generation and charge recombination in donor-acceptor dyads.
abstract: We estimate, at a full quantum-chemical level, the various molecular parameters governing the rate of photoinduced charge generation and charge recombination in model organic structures containing a donor and an acceptor unit in view of the possible use of such systems in organic solar cells. The rate of through-space excitation dissociation, as predicted in the framework of the Marcus-Levich-Jortner theory, is found to be low in comparison to intramolecular decay processes when the donor and acceptor molecules are lying in a head-to-tail arrangement and high when the donor and acceptor molecules are superimposed in a cofacial arrangement. The charge separation rates for side-by-side donor-acceptor dyads are significantly increased by promoting through-bond interactions in covalently linked donor and acceptor units. This has motivated a detailed quantitative analysis of the influence of the nature, size, and conformation of the bridging moiety on the calculated transfer rates.
authors: Laboratory for Chemistry of Novel Materials, University of Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium.
authors: Antoine
authors: A
authors: Van Vooren
authors: Vincent
authors: V
authors: Lemaur
authors: Aijun
authors: A
authors: Ye
authors: David
authors: D
authors: Beljonne
authors: Jérôme
authors: J
authors: Cornil