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Computational study of the structure and charge-transfer parameters in low-molecular-mass P3HT
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Cheung, David L., McMahon, David Paul and Troisi, Alessandro (2009) Computational study of the structure and charge-transfer parameters in low-molecular-mass P3HT. Journal of Physical Chemistry B, Vol.113 (No.28). pp. 9393-9401. doi:10.1021/jp904057m ISSN 1520-6106.
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Official URL: http://dx.doi.org/10.1021/jp904057m
Abstract
Using classical molecular dynamics simulations and quantum chemical calculations, the structure and charge-transfer parameters in crystalline poly(3-hexylthiophene) (P3HT) are investigated. The changes in polymer structure with temperature are studied and, by performing DFT calculations on configurations found from MD, the changes in the charge-transfer characteristics are investigated. The system is found to adopt a structure consistent with X-ray diffraction experiments on the so-called type-II polymorph of the poly(3-alkylthiophenes). Upon increasing temperature, a conformational change in the polymer side chains occurs, which is found to lead to increased disorder in the interring torsions, which modulates the charge transfer along the polymer backbone. The intrachain transfer integrals are found to decrease slightly with temperature, while their distribution broadens considerably clue to increased thermal motion of the rings. The interchain transfer integrals are found to be appreciable for both nearest and next-nearest neighbor rings. This, taken with the fact that the positions of rings oil neighboring chains are strongly correlated, has consequences for the clevelopment of more accurate phenomenological charge-transport models, such as variable range hopping models.
| 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, Conjugated polymers, Molecular dynamics -- Simulation methods, Quantum chemistry, Organic semiconductors | ||||
| Journal or Publication Title: | Journal of Physical Chemistry B | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1520-6106 | ||||
| Official Date: | 16 July 2009 | ||||
| Dates: |
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| Volume: | Vol.113 | ||||
| Number: | No.28 | ||||
| Number of Pages: | 9 | ||||
| Page Range: | pp. 9393-9401 | ||||
| DOI: | 10.1021/jp904057m | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), University of Warwick. Centre for Scientific Computing |
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