Journal article
Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes.
- Abstract:
- By performing microscopic charge transport simulations for a set of crystalline dicyanovinyl-substituted oligothiophenes, we find that the internal acceptor-donor-acceptor molecular architecture combined with thermal fluctuations of dihedral angles results in large variations of local electric fields, substantial energetic disorder, and pronounced Poole-Frenkel behavior, which is unexpected for crystalline compounds. We show that the presence of static molecular dipoles causes large energetic disorder, which is mostly reduced not by compensation of dipole moments in a unit cell but by molecular polarizabilities. In addition, the presence of a well-defined π-stacking direction with strong electronic couplings and short intermolecular distances turns out to be disadvantageous for efficient charge transport since it inhibits other transport directions and is prone to charge trapping.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Publisher copy:
- 10.1021/ja300851q
Authors
- Publisher:
- American Chemical Society
- Journal:
- Journal of the American Chemical Society More from this journal
- Volume:
- 134
- Issue:
- 13
- Pages:
- 6052-6056
- Publication date:
- 2012-04-01
- DOI:
- EISSN:
-
1520-5126
- ISSN:
-
0002-7863
- Language:
-
English
- Pubs id:
-
pubs:403009
- UUID:
-
uuid:32851eda-9711-450f-8d9f-4c7a513f6138
- Local pid:
-
pubs:403009
- Source identifiers:
-
403009
- Deposit date:
-
2013-09-26
- ARK identifier:
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2012
- Notes:
- © 2012 American Chemical Society. The full text of this article is not available in ORA. You may be able to access the article via the publisher copy link above.
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