Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes

M. Schrader, R. Fitzner, M. Hein, C. Elschner, B. Baumeier, K. Leo, M. Riede, P. Bäuerle, D. Andrienko

Research output: Contribution to journalArticleAcademicpeer-review

68 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)6052-6056
Number of pages5
JournalJournal of the American Chemical Society
Issue number13
Publication statusPublished - 4 Apr 2012
Externally publishedYes


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