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

DOI: 10.1021/acs.jpcb.7b08312 DOI Help

Authors: Anne A. Y. Guilbert (Imperial College London) , Mohamed Zbiri (Institut Laue-Langevin) , Alan D. F. Dunbar (University of Sheffield) , Jenny Nelson (Imperial College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry B

State: Published (Approved)
Published: August 2017
Diamond Proposal Number(s): 15486

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 regio-regular 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 250-360K. 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 wrap itself around PCBM 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.

Journal Keywords: Conjugated polymer; fullerene; dynamics; modelling; quasi-elastic neutron scattering

Subject Areas: Chemistry

Instruments: I07-Surface & interface diffraction