Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: A full quantum-chemical treatment

Vincent Lemaur, Michelle Steel, David Beljonne, Jean Luc Brédas, Jérôme Cornil*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

279 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)6077-6086
Number of pages10
JournalJournal of the American Chemical Society
Issue number16
StatePublished - Apr 27 2005
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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