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Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene
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Troisi, Alessandro (2007) Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene. Advanced Materials, Vol.19 (No.15). pp. 2000-2004. doi:10.1002/adma.200700550
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Official URL: http://dx.doi.org/10.1002/adma.200700550
Abstract
The absolute value of the hole mobility, computed for the case of rubrene without adjustable parameters (see figure), is in excellent agreement with experiments. The diffusion of the hole is limited by thermal fluctuations of the intermolecular coupling. The system parameters are computed using a combination of classical molecular-dynamics simulations and quantum chemical methods. The effect of intramolecular reorganization energy is included in the model.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry T Technology T Technology > TA Engineering (General). Civil engineering (General) Q Science > QC Physics |
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
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| Journal or Publication Title: | Advanced Materials | ||||
| Publisher: | Wiley - V C H Verlag GmbH & Co. KGaA | ||||
| ISSN: | 0935-9648 | ||||
| Official Date: | 3 August 2007 | ||||
| Dates: |
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| Volume: | Vol.19 | ||||
| Number: | No.15 | ||||
| Number of Pages: | 5 | ||||
| Page Range: | pp. 2000-2004 | ||||
| DOI: | 10.1002/adma.200700550 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access |
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