Title: On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A Theoretical Study
Authors: Linares, Mathieu ×
Beljonne, David
Cornil, Jerome
Lancaster, Kelly
Bredas, Jean-Luc
Verlaak, Stijn
Mityashin, Alexander
Heremans, Paul
Fuchs, Andreas
Lennartz, Christian
Ide, Julien
Mereau, Raphael
Aurel, Philippe
Ducasse, Laurent
Castet, Frederic #
Issue Date: Feb-2010
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry C vol:114 issue:7 pages:3215-3224
Abstract: The electronic structure at organic/organic interfaces plays a key role, among others, in defining the quantum efficiency of organics-based photovoltaic cells. Here, we perform quantum-chemical and microelectrostatic calculations oil molecular aggregates of various sizes and shapes to characterize the interfacial dipole moment at pentacene/C-60 heterojunctions. The results show that the interfacial dipole mostly originates in polarization effects Clue to the asymmetry in the Multipolar expansion of the electronic density distribution between the interacting molecules, rather than in a charge transfer from donor to acceptor. The local dipole is found to fluctuate ill Sign and Magnitude over the interface and appears as a sensitive probe of the relative arrangements of the pentacene and C-60 molecules (and of the resulting local electrical fields sensed by the molecular units).
ISSN: 1932-7447
Publication status: published
KU Leuven publication type: IT
Appears in Collections:ESAT - MICAS, Microelectronics and Sensors
× corresponding author
# (joint) last author

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