Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer

• 成果类型: Article
• 署名作者: Coker, Jack F.; Moro, Stefania; Gertsen, Anders S.; Shi, Xingyuan; Pearce, Drew; van der Schelling, Martin P.; Xu, Yuchen; Zhang, Weimin; Andreasen, Jens W.; Snyder, Chad R.; Richter, Lee J.; Bird, Matthew J.; McCulloch, Iain; Costantini, Giovanni; Frost, Jarvist M.; Nelson, Jenny
• 署名单位: Imperial College London; University of Birmingham; Technical University of Denmark; Delft University of Technology; University of Cambridge; King Abdullah University of Science & Technology; National Institute of Standards & Technology (NIST) - USA; United States Department of Energy (DOE); Brookhaven National Laboratory; University of Oxford; Imperial College London
• 刊物名称: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• ISSN/ISSBN: 0027-8825
• DOI: 10.1073/pnas.2403879121
• 发表日期: 2024-09-10
• 关键词: charge-transport; force-field; high-performance; disorder; DESIGN; holes

摘要

The nature of interchain it- 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.