Abstract
Density-functional theory (DFT) is employed to investigate the structural, electronic, and transport properties of several isomeric fluoroarene- oligothiophene-based semiconductors. Three oligothiophene systems varying in the perfluoroarene group positions within the molecule are studied to understand the electronic structure leading to the observed mobility values and to the n- or p-type behavior in these structures. Analyses of both intermolecular interactions in dimers and extended interactions in crystalline structures afford considerable insight into the electronic properties and carrier mobilities of these materials, as well as the polarity of the charge carriers. From the calculated carrier effective masses, we find that sterically governed molecular planarity plays a crucial role in the transport properties of these semiconductors. Our calculations correlate well with experimentally obtained geometries, highest-occupied molecular orbital (HOMO)/lowest-unoccupied molecular orbital (LUMO) energies, and the experimental carrier mobility trends among the systems investigated.
| Original language | English |
|---|---|
| Pages (from-to) | 24361-24370 |
| Number of pages | 10 |
| Journal | Journal of Physical Chemistry B |
| Volume | 110 |
| Issue number | 48 |
| DOIs | |
| Publication status | Published - Dec 7 2006 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors. / Koh, Sharon E.; Delley, Bernard; Medvedeva, Julia E.; Facchetti, Antonio; Freeman, Arthur J; Marks, Tobin J; Ratner, Mark A.
In: Journal of Physical Chemistry B, Vol. 110, No. 48, 07.12.2006, p. 24361-24370.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors
AU - Koh, Sharon E.
AU - Delley, Bernard
AU - Medvedeva, Julia E.
AU - Facchetti, Antonio
AU - Freeman, Arthur J
AU - Marks, Tobin J
AU - Ratner, Mark A
PY - 2006/12/7
Y1 - 2006/12/7
N2 - Density-functional theory (DFT) is employed to investigate the structural, electronic, and transport properties of several isomeric fluoroarene- oligothiophene-based semiconductors. Three oligothiophene systems varying in the perfluoroarene group positions within the molecule are studied to understand the electronic structure leading to the observed mobility values and to the n- or p-type behavior in these structures. Analyses of both intermolecular interactions in dimers and extended interactions in crystalline structures afford considerable insight into the electronic properties and carrier mobilities of these materials, as well as the polarity of the charge carriers. From the calculated carrier effective masses, we find that sterically governed molecular planarity plays a crucial role in the transport properties of these semiconductors. Our calculations correlate well with experimentally obtained geometries, highest-occupied molecular orbital (HOMO)/lowest-unoccupied molecular orbital (LUMO) energies, and the experimental carrier mobility trends among the systems investigated.
AB - Density-functional theory (DFT) is employed to investigate the structural, electronic, and transport properties of several isomeric fluoroarene- oligothiophene-based semiconductors. Three oligothiophene systems varying in the perfluoroarene group positions within the molecule are studied to understand the electronic structure leading to the observed mobility values and to the n- or p-type behavior in these structures. Analyses of both intermolecular interactions in dimers and extended interactions in crystalline structures afford considerable insight into the electronic properties and carrier mobilities of these materials, as well as the polarity of the charge carriers. From the calculated carrier effective masses, we find that sterically governed molecular planarity plays a crucial role in the transport properties of these semiconductors. Our calculations correlate well with experimentally obtained geometries, highest-occupied molecular orbital (HOMO)/lowest-unoccupied molecular orbital (LUMO) energies, and the experimental carrier mobility trends among the systems investigated.
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U2 - 10.1021/jp064840x
DO - 10.1021/jp064840x
M3 - Article
VL - 110
SP - 24361
EP - 24370
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 48
ER -