Relation between microstructure and charge transport in polymers of different regioregularity

McMahon, David P. and Cheung, David and Goris, Ludwig and Dacuña, Javier and Salleo, Alberto and Troisi, Alessandro (2011) Relation between microstructure and charge transport in polymers of different regioregularity. Journal of Physical Chemistry C, 115 (39). pp. 19386-19393. ISSN 1932-7447 (https://doi.org/10.1021/jp207026s)

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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:Article
    ID code:43532
    Dates:
    Date
    Event
    6 October 2011
    Published
    24 August 2011
    Published Online
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:22 Apr 2013 12:57
    Last modified:11 Nov 2024 10:23
    URI:https://strathprints.strath.ac.uk/id/eprint/43532
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