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Resolving the backbone tilt of crystalline poly(3-hexylthiophene) with resonant tender X-ray diffraction
Journal
Materials Horizons
ISSN
20516347
Date Issued
2022-04-05
Author(s)
Freychet, Guillaume
Chantler, Paul
Huang, Yuxuan
Tan, Wen Liang
Zhernenkov, Mikhail
Nayak, Nagaraj
Kumar, Anil
Gilhooly-Finn, Peter A.
Nielsen, Christian B.
Thomsen, Lars
Roychoudhury, Subhayan
Sirringhaus, Henning
Prendergast, David
McNeill, Christopher R.
Abstract
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.