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Keywords:

  • pentacene/C60 heterojunctions;
  • quantum-chemical calculations;
  • charge separation;
  • organic solar cells

Abstract

Quantum-chemical calculations are performed at the semiempirical Valence-Bond/Hartree–Fock level on model 1D aggregates to assess the electronic structure at pentacene/C60 heterojunctions. We show that the asymmetry of the electrostatic potential at the interface profoundly impacts the energy landscape explored by the charges, as they move away from the interface. Depending on the orientation of the pentacene molecules with respect to the interface, electrostatic effects may favor either the charge recombination or separation process. © 2012 Wiley Periodicals, Inc.