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Type: Journal article
Title: Computational study of P3HT/C₆₀-fullerene miscibility
Other Titles: Computational study of P3HT/C60-fullerene miscibility
Author: Huang, D.
Citation: Australian Journal of Chemistry, 2014; 67(4):585-591
Publisher: CSIRO
Issue Date: 2014
ISSN: 0004-9425
Statement of
David M. Huang
Abstract: Classical molecular dynamics simulations and statistical thermodynamics are used to investigate the miscibility of blends of the conjugated polymer poly(3-hexylthiophene) (P3HT) and fullerene C60 for blend ratios typically used in organic photovoltaic devices over a range of temperatures. Depending on which of two slightly different simulation force fields is used, the calculations suggest that amorphous P3HT/fullerene blends are either miscible or immisicble under typical processing conditions. The former result is consistent with recent experiments and suggests that experimentally observed nano-scale phase separation is driven by polymer or fullerene crystallisation. But the inconsistency between the different force fields indicates that these blends are close to phase coexistence between the separated and homogeneously mixed phases and suggests that care must be taken in interpreting simulation data on P3HT/fullerene blends. These findings have implications for organic photovoltaics, in which the microstructure of conjugated-polymer/fullerene blends plays a crucial role in device performance.
Rights: Journal compilation © CSIRO 2014
RMID: 0030000001
DOI: 10.1071/CH13518
Appears in Collections:Chemistry publications

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