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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 ISSN 0935-9648.

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Official URL: http://dx.doi.org/10.1002/adma.200700550

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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
Subjects: Q Science > QD Chemistry
T Technology
T Technology > TA Engineering (General). Civil engineering (General)
Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Journal or Publication Title: Advanced Materials
Publisher: Wiley - V C H Verlag GmbH & Co. KGaA
ISSN: 0935-9648
Official Date: 3 August 2007
Dates:
DateEvent
3 August 2007Published
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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