Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: Pentacene versus dithiophene-tetrathiafulvalene

Stefan T. Bromley; Marta Mas-Torrent; Peter Hadley; Concepció Rovira

doi:10.1021/ja049762a

Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: Pentacene versus dithiophene-tetrathiafulvalene

Stefan T. Bromley^*, Marta Mas-Torrent, Peter Hadley, Concepció Rovira

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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 (λ_reorg). 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 λ_reorg 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.

Original language	English
Pages (from-to)	6544-6545
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	126
Issue number	21
DOIs	https://doi.org/10.1021/ja049762a
Publication status	Published - 2 Jun 2004
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja049762a

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Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: Pentacene versus dithiophene-tetrathiafulvalene. / Bromley, Stefan T.; Mas-Torrent, Marta; Hadley, Peter et al.
In: Journal of the American Chemical Society, Vol. 126, No. 21, 02.06.2004, p. 6544-6545.

Research output: Contribution to journal › Article › peer-review

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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 (λreorg). 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 λreorg 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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AU - Rovira, Concepció

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Y1 - 2004/6/2

N2 - 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 (λreorg). 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 λreorg 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.

AB - 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 (λreorg). 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 λreorg 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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Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: Pentacene versus dithiophene-tetrathiafulvalene

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