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Importance of Intermolecular Interactions in Assessing Hopping Mobilities in Organic Field Effect Transistors: Pentacene versus Dithiophene-tetrathiafulvalene
Abstract
We report on a computational study to understand the high mobility found in dithiophene-tetrathiafulvalene (DT-TTF) transistors, with respect to that known for pentacene, using an extended measure of the reorganization energy (lambdareorg). We demonstrate the high importance of considering intermolecular interactions to assess hole-hopping mobilities. We find that due to the steric, polarizable environment and the structural changes induced by local intermolecular charge delocalization, the calculated lambdareorg for DT-TTF decreases from 0.574 eV in the isolated molecule to 0.042 eV in the crystal embedded molecule, which is of the same order of the previously reported value found for the isolated pentacene molecule, 0.098 eV.
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Electron transfer reactions in chemistry. Theory and experiment
Marcus, R. A. (1993) · Reviews of Modern Physics · doi:10.1103/revmodphys.65.599 · Cited by 3,667
Cited by
Role of Molecular Order and Solid-State Structure in Organic Field-Effect Transistors
Mas-Torrent, M., & Rovira, C. (2011) · Chemical Reviews · doi:10.1021/cr100142w · Cited by 560
Self-citationMas-Torrent, M., Hadley, P., Bromley, S. T., Ribas, X., Tarrés, J., Mas, M., Molins, E., Veciana, J., & Rovira, C. (2004) · Journal of the American Chemical Society · doi:10.1021/ja048342i · Cited by 277
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Metadata
- Authors
- Bromley, S. T., Mas-Torrent, M., Hadley, P., & Rovira, C.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-05-07
- Volume
- 126
- Issue
- 21
- Pages
- 6544-6545
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2006599376
- Cited by
- 173
- References
- 1
- FWCI
- 11.12
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bromley, S. T., Mas-Torrent, M., Hadley, P., & Rovira, C. (2004). Importance of Intermolecular Interactions in Assessing Hopping Mobilities in Organic Field Effect Transistors: Pentacene versus Dithiophene-tetrathiafulvalene. Journal of the American Chemical Society. https://doi.org/10.1021/ja049762a
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