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Interfacial dipole and band bending in model pentacene/C 60 heterojunctions
Author(s) -
Idé Julien,
Mothy Sébastien,
Savoyant Adrien,
Fritsch Alain,
Aurel Philippe,
Méreau Raphaël,
Ducasse Laurent,
Cornil Jérôme,
Beljonne David,
Castet Frédéric
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24006
Subject(s) - pentacene , heterojunction , dipole , valence band , asymmetry , band bending , molecule , chemical physics , chemistry , electronic structure , materials science , molecular physics , condensed matter physics , computational chemistry , optoelectronics , physics , band gap , electrode , quantum mechanics , organic chemistry , thin film transistor
Quantum‐chemical calculations are performed at the semiempirical Valence‐Bond/Hartree–Fock level on model 1D aggregates to assess the electronic structure at pentacene/C 60 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.