Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer.

Autor:	Coker JF; Department of Physics, Imperial College London, London SW7 2AZ, United Kingdom., Moro S; School of Chemistry, University of Birmingham, Birmingham B15 2TT, United Kingdom., Gertsen AS; Department of Energy Conversion and Storage, Technical University of Denmark, Kongens Lyngby 2800, Denmark., Shi X; Department of Physics, Imperial College London, London SW7 2AZ, United Kingdom., Pearce D; Department of Physics, Imperial College London, London SW7 2AZ, United Kingdom., van der Schelling MP; Department of Physics, Imperial College London, London SW7 2AZ, United Kingdom.; Department of Materials Science and Engineering, Delft University of Technology, Delft 2628 CD, The Netherlands., Xu Y; Department of Physics, Imperial College London, London SW7 2AZ, United Kingdom.; Department of Physics, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom., Zhang W; King Abdullah University of Science and Technology Solar Center, Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal 23955, Kingdom of Saudi Arabia., Andreasen JW; Department of Energy Conversion and Storage, Technical University of Denmark, Kongens Lyngby 2800, Denmark., Snyder CR; Material Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD 20899., Richter LJ; Material Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD 20899., Bird MJ; Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973., McCulloch I; Department of Chemistry, University of Oxford, Oxford OX1 3TA, United Kingdom., Costantini G; School of Chemistry, University of Birmingham, Birmingham B15 2TT, United Kingdom., Frost JM; Department of Chemistry, Imperial College London, London W12 0BZ, United Kingdom., Nelson J; Department of Physics, Imperial College London, London SW7 2AZ, United Kingdom.
Jazyk:	angličtina
Zdroj:	Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2024 Sep 10; Vol. 121 (37), pp. e2403879121. Date of Electronic Publication: 2024 Sep 03.
DOI:	10.1073/pnas.2403879121
Abstrakt:	The nature of interchain π-system contacts, and their relationship to hole transport, are elucidated for the high-mobility, noncrystalline conjugated polymer C16-IDTBT by the application of scanning tunneling microscopy, molecular dynamics, and quantum chemical calculations. The microstructure is shown to favor an unusual packing motif in which paired chains cross-over one another at near-perpendicular angles. By linking to mesoscale microstructural features, revealed by coarse-grained molecular dynamics and previous studies, and performing simulations of charge transport, it is demonstrated that the high mobility of C16-IDTBT can be explained by the promotion of a highly interconnected transport network, stemming from the adoption of perpendicular contacts at the nanoscale, in combination with fast intrachain transport. Competing Interests: Competing interests statement:The authors declare no competing interest.
Databáze:	MEDLINE
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