Makki Hesam, Burke Colm A, Troisi Alessandro
Department of Chemistry and Materials Innovation Factory, University of Liverpool, Liverpool L69 7ZD, U.K.
J Phys Chem Lett. 2023 Oct 5;14(39):8867-8873. doi: 10.1021/acs.jpclett.3c02305. Epub 2023 Sep 27.
Morphological and electronic properties of indacenodithiophene--benzothiadiazole (IDTBT) copolymer with varying molecular weights are calculated through combined molecular dynamics (MD) and quantum chemical (QC) methods. Our study focuses on the polymer chain arrangements, interchain connectivity pathways, and interplay between morphological and electronic structure properties of IDTBT. Our models, which are verified against GIWAXS measurements, show a considerable number of BT-BT π-π interactions with a (preferential) perpendicular local orientation of polymer chains due to the steric hindrance of bulky side chains around IDT. Although our models predict a noncrystalline structure for IDTBT, the BT-BT (interchain) crossing points show a considerable degree of short-range order in spatial arrangement which most likely result in a mesh-like structure for the polymer and provide efficient pathways for interchain charge transport.
通过结合分子动力学（MD）和量子化学（QC）方法，计算了不同分子量的茚并二噻吩-苯并噻二唑（IDTBT）共聚物的形态和电子性质。我们的研究重点是IDTBT的聚合物链排列、链间连接途径以及形态和电子结构性质之间的相互作用。我们的模型通过GIWAXS测量进行了验证，由于IDT周围庞大侧链的空间位阻，显示出大量的BT-BT π-π相互作用，聚合物链具有（优先）垂直的局部取向。尽管我们的模型预测IDTBT为非晶结构，但BT-BT（链间）交叉点在空间排列上显示出相当程度的短程有序，这很可能导致聚合物形成网状结构，并为链间电荷传输提供有效途径。
