Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer

Jack F. Coker; Stefania Moro; Anders S. Gertsen; Xingyuan Shi; Drew Pearce; Martin P. van der Schelling; Yucheng Xu; Weimin Zhang; Jens W. Andreasen; Chad R. Snyder; Lee J. Richter; Matthew J. Bird; Iain McCulloch; Giovanni Costantini; Jarvist M. Frost; Jenny Nelson

doi:10.1073/pnas.2403879121

Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer

Jack F. Coker, Stefania Moro, Anders S. Gertsen, Xingyuan Shi, Drew Pearce, Martin P. van der Schelling, Yucheng Xu, Weimin Zhang, Jens W. Andreasen, Chad R. Snyder, Lee J. Richter, Matthew J. Bird, Iain McCulloch, Giovanni Costantini, Jarvist M. Frost, Jenny Nelson

Electrical and Computer Engineering

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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.

Original language	English (US)
Article number	e2403879121
Journal	Proceedings of the National Academy of Sciences of the United States of America
Volume	121
Issue number	37
DOIs	https://doi.org/10.1073/pnas.2403879121
State	Published - Sep 10 2024

All Science Journal Classification (ASJC) codes

General

Keywords

charge transport
conjugated polymers
microstructure
organic electronics

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10.1073/pnas.2403879121

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Coker, J. F., Moro, S., Gertsen, A. S., Shi, X., Pearce, D., van der Schelling, M. P., Xu, Y., Zhang, W., Andreasen, J. W., Snyder, C. R., Richter, L. J., Bird, M. J., McCulloch, I., Costantini, G., Frost, J. M., & Nelson, J. (2024). Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer. Proceedings of the National Academy of Sciences of the United States of America, 121(37), Article e2403879121. https://doi.org/10.1073/pnas.2403879121

@article{57ef761fa31149ad89f6023818c2d08c,

title = "Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer",

abstract = "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.",

keywords = "charge transport, conjugated polymers, microstructure, organic electronics",

author = "Coker, {Jack F.} and Stefania Moro and Gertsen, {Anders S.} and Xingyuan Shi and Drew Pearce and {van der Schelling}, {Martin P.} and Yucheng Xu and Weimin Zhang and Andreasen, {Jens W.} and Snyder, {Chad R.} and Richter, {Lee J.} and Bird, {Matthew J.} and Iain McCulloch and Giovanni Costantini and Frost, {Jarvist M.} and Jenny Nelson",

note = "Publisher Copyright: Copyright {\textcopyright} 2024 the Author(s). Published by PNAS.",

year = "2024",

month = sep,

day = "10",

doi = "10.1073/pnas.2403879121",

language = "English (US)",

volume = "121",

journal = "Proceedings of the National Academy of Sciences of the United States of America",

issn = "0027-8424",

publisher = "National Academy of Sciences",

number = "37",

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Coker, JF, Moro, S, Gertsen, AS, Shi, X, Pearce, D, van der Schelling, MP, Xu, Y, Zhang, W, Andreasen, JW, Snyder, CR, Richter, LJ, Bird, MJ, McCulloch, I, Costantini, G, Frost, JM & Nelson, J 2024, 'Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer', Proceedings of the National Academy of Sciences of the United States of America, vol. 121, no. 37, e2403879121. https://doi.org/10.1073/pnas.2403879121

TY - JOUR

T1 - Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer

AU - Coker, Jack F.

AU - Moro, Stefania

AU - Gertsen, Anders S.

AU - Shi, Xingyuan

AU - Pearce, Drew

AU - van der Schelling, Martin P.

AU - Xu, Yucheng

AU - Zhang, Weimin

AU - Andreasen, Jens W.

AU - Snyder, Chad R.

AU - Richter, Lee J.

AU - Bird, Matthew J.

AU - McCulloch, Iain

AU - Costantini, Giovanni

AU - Frost, Jarvist M.

AU - Nelson, Jenny

PY - 2024/9/10

Y1 - 2024/9/10

N2 - 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.

AB - 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.

KW - charge transport

KW - conjugated polymers

KW - microstructure

KW - organic electronics

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JF - Proceedings of the National Academy of Sciences of the United States of America

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M1 - e2403879121

ER -

Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer

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