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 (me*=0.146 and mh*=0.128) is one of the smallest effective masses among ambipolar materials.
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Acknowledgments
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), Bei**g 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).
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Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers
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Zhang, WN., Wu, XQ., Wang, G. et al. Toward High Performance Ambipolar Transport from Super-exchange Perspective: Theoretical Insights for IID-based Copolymers. Chin J Polym Sci 40, 355–364 (2022). https://doi.org/10.1007/s10118-022-2680-x
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DOI: https://doi.org/10.1007/s10118-022-2680-x