Quantitative Analysis of the Molecular Dynamics of P3HT:PCBM Bulk Heterojunction

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Title: Quantitative Analysis of the Molecular Dynamics of P3HT:PCBM Bulk Heterojunction
Author(s): Guilbert, AAY
Zbiri, M
Dunbar, ADF
Nelson, J
Item Type: Journal Article
Abstract: The optoelectronic properties of blends of conjugated polymers and small molecules are likely to be affected by the molecular dynamics of the active layer components. We study the dynamics of regioregular poly(3-hexylthiophene) (P3HT):phenyl-C61-butyric acid methyl ester (PCBM) blends using molecular dynamics (MD) simulation on time scales up to 50 ns and in a temperature range of 250–360 K. First, we compare the MD results with quasi-elastic neutron-scattering (QENS) measurements. Experiment and simulation give evidence of the vitrification of P3HT upon blending and the plasticization of PCBM by P3HT. Second, we reconstruct the QENS signal based on the independent simulations of the three phases constituting the complex microstructure of such blends. Finally, we found that P3HT chains tend to wrap around PCBM molecules in the amorphous mixture of P3HT and PCBM; this molecular interaction between P3HT and PCBM is likely to be responsible for the observed frustration of P3HT, the plasticization of PCBM, and the partial miscibility of P3HT and PCBM.
Publication Date: 23-Aug-2017
Date of Acceptance: 23-Aug-2017
URI: http://hdl.handle.net/10044/1/51258
DOI: https://dx.doi.org/10.1021/acs.jpcb.7b08312
ISSN: 1520-5207
Publisher: American Chemical Society
Start Page: 9073
End Page: 9080
Journal / Book Title: Journal of Physical Chemistry B
Volume: 121
Issue: 38
Copyright Statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jpcb.7b08312
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: EP/P005543/1
Keywords: 03 Chemical Sciences
09 Engineering
02 Physical Sciences
Publication Status: Published online
Embargo Date: 2018-08-23
Appears in Collections:Physics
Experimental Solid State
Faculty of Natural Sciences



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