Journal
ADVANCED MATERIALS
Volume 19, Issue 15, Pages 2000-2004Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.200700550
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- Engineering and Physical Sciences Research Council [EP/E03375X/1] Funding Source: researchfish
- EPSRC [EP/E03375X/1] Funding Source: UKRI
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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.
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