Phase Behavior of Poly(3-hexylthiophene-2,5-diyl)

Published

March 8, 2016

Author(s)

Chad R. Snyder, Enrique Gomez

Abstract

The phase behavior of many conjugated polymers is rich but not yet fully explored. Stiff chain conformations and planar ring-like structures can promote both crystalline and liquid crystalline phases. Recent computational efforts that rely on atomistic and field-theory simulations have identified the nematic coupling parameter for polymers such as poly(3-hexylethiophene-2,5-diyl) (P3HT) and as a consequence the isotropic-to-nematic transition temperature. Herein, model predictions are combined with experimentally determined values of the equilibrium melting temperature as a function of chain length to provides the complete phase behavior for P3HT. Additionally, since a full description of the phase behavior requires proper accounting for the regioregularity of the chain, we derive a thermodynamic relationship to predict this behavior as a function of both chain length and regioregularity and discuss its impact on the expected phase diagram.

Citation

Journal of Polymer Science Part B-Polymer Physics

Pub Type

Journals

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Keywords

semiconducting polymer, organic electronics, liquid crystal, phase diagram

Citation

Snyder, C. and Gomez, E. (2016), Phase Behavior of Poly(3-hexylthiophene-2,5-diyl), Journal of Polymer Science Part B-Polymer Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=919411 (Accessed October 18, 2025)