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.

中文翻译：

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垂直交叉链使非晶共轭聚合物具有高迁移率


通过应用扫描隧道显微镜、分子动力学和量子化学计算，阐明了高迁移率非晶共轭聚合物 C16-IDTBT 链间 π 系统接触的性质及其与空穴传输的关系。该微观结构显示出有利于一种不寻常的堆积图案，其中成对的链以接近垂直的角度相互交叉。通过联系粗粒分子动力学和先前研究揭示的介观微观结构特征，并对电荷传输进行模拟，证明 C16-IDTBT 的高迁移率可以通过高度互连的传输网络的促进来解释，采用纳米级垂直接触，结合快速链内传输。