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On the interface di...
On the interface dipole at the pentacene-fullerene heterojunction : A theoretical study
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- Linares, Mathieu (author)
- University of Mons, Belgium
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Beljonne, D. (author)
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Cornil, J. (author)
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Lancaster, K. (author)
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Brédas, J. -L (author)
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Verlaak, S. (author)
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Mityashin, A. (author)
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Heremans, P. (author)
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Fuchs, A. (author)
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Lennartz, C. (author)
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Idé, J. (author)
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Méreau, R. (author)
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Aurel, P. (author)
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Ducasse, L. (author)
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Castet, F. (author)
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(creator_code:org_t)
- 2010-02-02
- 2010
- English.
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 114:7, s. 3215-3224
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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 on molecular aggregates of various sizes and shapes to characterize the interfacial dipole moment at pentacene/C60 heterojunctions. The results show that the interfacial dipole mostly originates in polarization effects due 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 in sign and magnitude over the interface and appears as a sensitive probe of the relative arrangements of the pentacene and C60 molecules (and of the resulting local electrical fields sensed by the molecular units).
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Electrical field
- Electronic density distribution
- Interacting molecules
- Interface dipole
- Interfacial dipoles
- Molecular aggregate
- Molecular units
- Multipolar expansion
- Organics
- Pentacenes
- Polarization effect
- Sensitive probe
- Theoretical study
Publication and Content Type
- ref (subject category)
- art (subject category)
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To the university's database
- By the author/editor
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Linares, Mathieu
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Beljonne, D.
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Cornil, J.
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Lancaster, K.
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Brédas, J. -L
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Verlaak, S.
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show more...
-
Mityashin, A.
-
Heremans, P.
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Fuchs, A.
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Lennartz, C.
-
Idé, J.
-
Méreau, R.
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Aurel, P.
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Ducasse, L.
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Castet, F.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Physical Chemist ...
- Articles in the publication
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The Journal of P ...
- By the university
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Royal Institute of Technology