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Charge transport in organic crystals : role of disorder and topological connectivity
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Vehoff, Thorsten, Baumeier, Bjoern, Troisi, Alessandro and Andrienko, Denis (2010) Charge transport in organic crystals : role of disorder and topological connectivity. Journal of the American Chemical Society, Vol.132 (No.33). pp. 11702-11708. doi:10.1021/ja104380c ISSN 0002-7863.
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Official URL: http://dx.doi.org/10.1021/ja104380c
Abstract
We analyze the relationship among the molecular structure, morphology, percolation network, and charge carrier mobility in four organic crystals: rubrene, indolo[2,3-b]carbazole with CH3 side chains, and benzo[1,2-b:4,5-b']bis[b]benzothiophene derivatives with and without C4H9 side chains. Morphologies are generated using an all-atom force field, while charge dynamics is simulated within the framework of high-temperature nonadiabatic Marcus theory or using semiclassical dynamics. We conclude that, on the length scales reachable by molecular dynamics simulations, the charge transport in bulk molecular crystals is mostly limited by the dynamic disorder, while in self-assembled monolayers the static disorder, which is due to the slow motion of the side chains, enhances charge localization and influences the transport dynamics. We find that the presence of disorder can either reduce or increase charge carrier mobility, depending on the dimensionality of the charge percolation network. The advantages of charge transporting materials with two- or three-dimensional networks are clearly shown.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Charge transfer, Molecular crystals, Molecular dynamics -- Simulation methods, Organic semiconductors | ||||
Journal or Publication Title: | Journal of the American Chemical Society | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 0002-7863 | ||||
Official Date: | 25 August 2010 | ||||
Dates: |
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Volume: | Vol.132 | ||||
Number: | No.33 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 11702-11708 | ||||
DOI: | 10.1021/ja104380c | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Funder: | Deutsche Forschungsgemeinschaft (DFG), Germany. Bundesministerium fΓΌr Bildung und Forschung [Germany. Federal Ministry of Education and Research] (BMBF), Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | AN 680/1-1 (DFG), SPP135 (DFG), MESOMERIE (BMBF) |
Data sourced from Thomson Reuters' Web of Knowledge
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