Density Functional Study of Stacking Structures and Electronic Behaviors of AnE-PV Copolymer.
Density Functional Study of Stacking Structures and Electronic Behaviors of AnE-PV Copolymer.
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DOI：
10.1021/acs.jpcb.6b07657
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发表时间：
2016-10
期刊：
影响因子：
--
通讯作者：
C. Dong;W. Beenken
中科院分区：
文献类型：
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作者：
C. Dong;W. Beenken
在这项工作中，我们报告了一个深入的研究的π堆积和交叉结构的聚（对-蒽-乙炔基）-alt-聚（对-苯撑-乙烯基）共聚物与辛基和乙基-己基侧链和由此产生的电子能带结构的密度泛函理论计算。我们发现，在π-堆叠方向上，由支化乙基己基侧链的空间效应决定的优选堆叠结构的特征在于蒽-亚乙炔基单元堆叠在相邻链的亚苯基-亚乙烯基单元上，反之亦然。这种堆叠结构与其中横向相邻链的支链侧链被隔离的叉指结构相结合，限定了有序共聚物相的能量有利结构，这提供了光吸收和电荷载流子传输之间的良好折衷。
In this work, we report an in-depth investigation on the π-stacking and interdigitating structures of poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene) copolymer with octyl and ethyl-hexyl side chains and the resulting electronic band structures using density functional theory calculations. We found that in the π-stacking direction, the preferred stacking structure, determined by the steric effect of the branched ethyl-hexyl side chains, is featured by the anthracene-ethynylene units stacking on the phenylene-vinylene units of the neighboring chains and vice versa. This stacking structure, combined with the interdigitating structure where the branched side chains of the laterally neighboring chains are isolated, defines the energetically favorable structure of the ordered copolymer phase, which provides a good compromise between light absorption and charge-carrier transport.