Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers

Wei-Na Zhang; Xiao-Qian Wu; Guo Wang; Yu-Ai Duan; Hua Geng; Yi Liao

doi:10.1007/s10118-022-2680-x

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Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers

RESEARCH ARTICLE | Updated：2022-03-28

- Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers
- Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers
- Chinese Journal of Polymer Science 2022年40卷第4期页码：355-364
- Affiliations：
  
  Department of Chemistry, Beijing Advanced Innovation Center for Imaging Theory and Technology, Capital Normal University, Beijing 100048, China
- Author bio：
  
  hgeng@iccas.ac.cn (H.G.)
  yliao@cnu.edu.cn (Y.L.)
- Funds：
  
  This work was financially supported by National Key R&D Program of China (Nos. 2017YFA0204700 and 2017YFA0204502) and the National Natural Science Foundation of China (No. 22090022), Beijing Municipal natural science Foundation (No. 2192013) and Capacity Building for Sci-Tech Innovation-Fundamental Scientific Research Funds (Nos. 19530012018 and 19530011018), and the Strategic Priority Research Program of the Chinese Academy of Sciences (No. XDB12020200).
- DOI：10.1007/s10118-022-2680-x
  中图分类号：
- 收稿：2021-10-26，
  
  修回：2021-12-1，
  
  录用：2021-12-11，
  
  网络首发：2022-02-15，
  
  纸质出版：2022-04-01
- Accepted：
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Zhang, W. N.; Wu, X. Q.; Wang, G.; Duan, Y. A.; Geng, H.; Liao, Y. Toward high performance ambipolar transport from super-exchange perspective: theoretical insights for IID-based copolymers. Chinese J. Polym. Sci. 2022, 40, 355–364

Wei-Na Zhang, Xiao-Qian Wu, Guo Wang, et al. Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers[J]. Chinese Journal of Polymer Science, 2022, 40(4): 355-364.
Zhang, W. N.; Wu, X. Q.; Wang, G.; Duan, Y. A.; Geng, H.; Liao, Y. Toward high performance ambipolar transport from super-exchange perspective: theoretical insights for IID-based copolymers. Chinese J. Polym. Sci. 2022, 40, 355–364 DOI： 10.1007/s10118-022-2680-x.

Wei-Na Zhang, Xiao-Qian Wu, Guo Wang, et al. Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers[J]. Chinese Journal of Polymer Science, 2022, 40(4): 355-364. DOI： 10.1007/s10118-022-2680-x.

摘要

基于给-受体共聚物的链内超交换机制，当给/受体部分的能级排列符合夹心型特征时，相应共聚物更可能表现双极性电荷传输性质。这个发现对于设计高性能双极性电荷传输材料有重要意义。

Abstract

High-performance ambipolar charge transport materials can reduce the manufacturing cost of OFET and OPV devices

and simplify circuit design and device structure. In order to obtain ambipolar donor-acceptor (D-A) polymer

many efforts have been made through different donor and acceptor combination

halogenation or heteroatom substitution. However

the influencing factor for charge transport polarity is still much complicated. Based on intra-chain super-exchange mechanism for D-A polymer

we found that the energy alignment of donor and acceptor moiety has large impact on charge transport polarity. When the HOMO-LUMO (H-L) gap of the acceptor moiety is narrow

its HOMO/LUMO energy level both lie between the HOMO and LUMO of the donor moiety (sandwich-type energy alignment)

and the corresponding D-A copolymers will be more likely ambipolar transport. And thus

take a narrow H-L gap thiazoleisoindigo (TzIID) acceptor as an example

we demonstrated that a series of TzIID based copolymers combined with wide H-L gap donor moieties can reveal ambipolar transport. We further predict several high performance ambipolar D-A copolymers (TzIID-TT

etc

.) with balanced electron and hole transport

whose effective mass (

=0.146 and

=0.128) is one of the smallest effective masses among ambipolar materials.

关键词

Keywords

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