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Relation between microstructure and charge transport in polymers of different regioregularity
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McMahon, David Paul, Cheung, David L., Goris, Ludwig, Dacuña, Javier, Salleo, Alberto and Troisi, Alessandro (2011) Relation between microstructure and charge transport in polymers of different regioregularity. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.39). pp. 19386-19393. doi:10.1021/jp207026s
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Official URL: http://dx.doi.org/10.1021/jp207026s
Abstract
A methodology to link an atomistic description of a polymeric semiconductor with the experimental electrical characteristics of real devices is proposed. Microscopic models of poly(3-hexylthiophene) (P3HT) of different regioregularity are generated using molecular dynamics and their electronic structure determined via an approximate quantum chemistry scheme. The resulting density of trap states and distribution of localized and delocalized states is then compared with that obtained from thin film transistor measurements of P3HT at different regioregularities. The two complementary methodologies provide a converging description of the electron transport in semicrystalline P3HT and the role of regioregularity. States at the valence band edge are localized, but delocalized “band-like” states are thermally accessible and quantitatively characterized. Both theory and experiment agree that contrary to a commonly held belief the trap density and the DOS shape are little affected by the presence of regioregularity defects.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QP Physiology |
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| Divisions: | Faculty of Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Polymers -- Microstructure, Charge transfer | ||||
| Journal or Publication Title: | The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1932-7447 | ||||
| Official Date: | 6 October 2011 | ||||
| Dates: |
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| Volume: | Vol.115 | ||||
| Number: | No.39 | ||||
| Page Range: | pp. 19386-19393 | ||||
| DOI: | 10.1021/jp207026s | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), European Research Council (ERC), Leverhulme Trust (LT) |
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