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Understanding the microscopic origin of the very high charge mobility in PBTTT : tolerance of thermal disorder
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Liu, Tao and Troisi, Alessandro (2013) Understanding the microscopic origin of the very high charge mobility in PBTTT : tolerance of thermal disorder. Advanced Functional Materials, Volume 24 (Number 7). pp. 925-933. doi:10.1002/adfm.201302069 ISSN 1616-301X.
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Official URL: http://dx.doi.org/10.1002/adfm.201302069
Abstract
The one-electron states responsible for hole transport in the high-mobility semicrystalline polymer PBTTT are investigated using a combination of large-scale electronic structure calculations (with the DFTB method) and classical molecular dynamics simulations. The validity of the structural model is established by comparison with the available data from crystallography, including the paracrystallinity parameter. The localization characteristics of the states at the edge of the valence band, their geometry, and their time evolution clearly indicate the characteristics of PBTTT that are at the origin of its improved mobility: i) the orbitals become very rapidly delocalized within few tens of eV from the valence band edge, that is, the density of trap states is low and the mobility edge is very close to the valence band edge; ii) a very large delocalization of states across chains is observed; iii) the traps, determined by local distortions of the chain, have a typical lifetime of less than 0.1 ns, that is, the conformational changes of the polymer due to its thermal fluctuations are sufficient to induce a detrapping of the charge carrier and the traps are “self-healing”.
Item Type: | Journal Article | ||||||||||
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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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Journal or Publication Title: | Advanced Functional Materials | ||||||||||
Publisher: | Wiley - V C H Verlag GmbH & Co. KGaA | ||||||||||
ISSN: | 1616-301X | ||||||||||
Official Date: | 19 February 2013 | ||||||||||
Dates: |
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Volume: | Volume 24 | ||||||||||
Number: | Number 7 | ||||||||||
Page Range: | pp. 925-933 | ||||||||||
DOI: | 10.1002/adfm.201302069 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Restricted or Subscription Access |
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