Resolving the backbone tilt of crystalline poly(3-hexylthiophene) with resonant tender X-ray diffraction

Guillaume Freychet, Paul Chantler, Yuxuan Huang, Wen Liang Tan, Mikhail Zhernenkov, Nagaraj Nayak, Anil Kumar, Peter A. Gilhooly-Finn, Christian B. Nielsen, Lars Thomsen, Subhayan Roychoudhury, Henning Sirringhaus, David Prendergast, Christopher R. McNeill

Research output: Contribution to journalArticleResearchpeer-review

3 Citations (Scopus)


The way in which conjugated polymers pack in the solid state strongly affects the performance of polymer-based optoelectronic devices. However, even for the most crystalline conjugated polymers the precise packing of chains within the unit cell is not well established. Here we show that by performing resonant X-ray diffraction experiments at the sulfur K-edge we are able to resolve the tilting of the planar backbones of crystalline poly(3-hexylthiophene) (P3HT) within the unit cell. This approach exploits the anisotropic nature of the X-ray optical properties of conjugated polymers, enabling us to discern between different proposed crystal structures. By comparing our data with simulations based on different orientations, a tilting of the planar conjugated backbone with respect to the side chain stacking direction of 30 ± 5° is determined.

Original languageEnglish
Pages (from-to)1649-1657
Number of pages9
JournalMaterials Horizons
Publication statusPublished - 5 Apr 2022

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