Interfacial dipole and band bending in model pentacene/C60 heterojunctions. Issue 4 (7th February 2012)

• Record Type: Journal Article
• Authors: Idé, Julien; Mothy, Sébastien; Savoyant, Adrien; Fritsch, Alain; Aurel, Philippe; Méreau, Raphaël; Ducasse, Laurent; Cornil, Jérôme; Beljonne, David; Castet, Frédéric; Nakai, Hiromi; Yoshizawa, Kazunari; Ando, Koji; Nakajima, Takahito; Brändas, Erkki J.
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 4(2013:Feb. 15)
• Page Start: 580
• Page End: 584
• Publication Date: 2012-02-07
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24006
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>