Quasiparticles and Band Structures in Organized Nanostructures of Donor–Acceptor Copolymers
Quasiparticles and Band Structures in Organized Nanostructures of Donor–Acceptor Copolymers
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供体-受体共聚物有序纳米结构中的准粒子和能带结构
DOI：
10.1021/acs.jpclett.0c02262
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Vlček, Vojtěch
中科院分区：
文献类型：
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作者：
Weng, Guorong;Vlček, Vojtěch
有机半导体器件的性能与自组装分子和聚合物的高度有序纳米结构有关。用多体微扰理论研究了本体共聚物的激发态。结果表明，聚合物支架中的受体引入了一个迄今未被认识到的导致电子局域化的导电杂质带。施主态负责形成共轭带，这些共轭带仅受到受主存在的轻微扰动。沿着聚合物轴，非局部的电子之间的相关性的共聚物链阻碍有效的带传输，这是，然而，强烈增强跨单个链。空穴沿着π-π堆叠最有效地传输，而杂质带中的电子遵循边到边方向。该共聚物表现出的区域具有反转的传输极性，其中电子和空穴被有效地传输在相互正交的方向。
The performance of organic semiconductor devices is linked to highly ordered nanostructures of self-assembled molecules and polymers. Many-body perturbation theory is employed to study the excited states in bulk copolymers. The results show that acceptors in the polymer scaffold introduce a, hitherto unrecognized, conduction impurity band that leads to electron localization. The donor states are responsible for the formation of conjugated bands, which are only mildly perturbed by the presence of the acceptors. Along the polymer axis, the nonlocal electronic correlations among copolymer strands hinder efficient band transport, which is, however, strongly enhanced across individual chains. Holes are most effectively transported along the π–π stacking, while electrons in the impurity band follow the edge-to-edge directions. The copolymers exhibit regions with inverted transport polarity, in which electrons and holes are efficiently transported in mutually orthogonal directions.