Density Functional Study on the Intercalation of Fullerenes into AnE-PV Copolymer Layers.
Density Functional Study on the Intercalation of Fullerenes into AnE-PV Copolymer Layers.
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DOI：
10.1021/acs.jpcb.6b12106
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发表时间：
2017-02
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
我们用密度泛函理论从晶体结构和电子能带结构两个方面研究了C60在poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene)共聚物层间的插层行为。通过实验观察发现，支化侧链取代菲单元和线形侧链取代乙烯单元的共聚物与C_(60)的插层倾向比反向取代共聚物好。计算的插层相的电子能带结构以C60分子形成的平坦的带隙为特征，解释了实验观察到的PCBM与两种类型的共聚物在三元共混物中不同比例下的光电流、光致发光和电致发光产额的变化。
We investigated the intercalation of C60 into poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene) copolymers layers by density functional theory calculations in respect of crystal structures and electronic band structures. Based on the experimental observations, we found that the copolymer with branched side chains substituted next to the anthracene units and the linear side chains substituted to the vinylene units has a better tendency to intercalate with C60 than the reversely substituted copolymer. The calculated electronic band structures of the intercalated phase, featured by flat in-gap states resulting from C60 molecules, explain the experimentally observed variations of the photocurrent, photoluminescence, and electroluminescence yields with different ratio between PCBM and the two types of copolymers in the ternary blend.