Theoretical search for high-performance thermoelectric donor-acceptor copolymers: the role of super-exchange couplings
文献类型：期刊论文
| 作者 | Yong, Xue1; Wu, Gang1; Shi, Wen1; Wong, Zicong Marvin1; Deng, Tianqi1; Zhu, Qiang3; Yang, Xiaoping5; Wang, Jian-Sheng2; Xu, Jianwei3,4; Yang, Shuo-Wang1 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2020-11-07 |
| 卷号 | 8 |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/d0ta05765g |
| 通讯作者 | Wu, Gang(wug@ihpc.a-star.edu.sg) ; Yang, Shuo-Wang(yangsw@ihpc.a-star.edu.sg) |
| 英文摘要 | Donor-acceptor (D-A) copolymers are a type of prototypical conducting conjugated polymers with remarkably high mobility approaching 100 cm(2) V-1 s(-1), making them potential thermoelectric (TE) candidates. However, only limited pioneering experimental studies have been devoted to obtaining a microscopic understanding of the relationship between the atomic structure and TE properties of D-A copolymers, which hampered the effort to enhance their TE performance. As such, our work seeks to establish a comprehensive understanding of the intrinsic electronic, geometric, and TE properties of a series of D-A copolymer chains. By using density functional theory methods combined with Boltzmann transport and deformation potential theories, we found the strong intra-chain superexchange (SE) coupling to be a key indicator for high mobility and TE performance. Strong SE couplings induce not only small hole effective mass but also weak electron-phonon couplings, resulting in high mobility and high power factors. Furthermore, we provide a route to establish strong SE coupling and optimize the TE performance by minimizing the energy difference between the frontier molecular orbitals of the donor and acceptor moieties. Our work thus provides strong indications that D-A copolymers represent a class of systems with high potential in TE applications. |
| WOS关键词 | CHARGE-TRANSPORT ; SIDE-CHAINS ; POLYMERS ; METALS ; FIGURE ; STATES ; PEDOT ; MERIT ; TOOL |
| 资助项目 | Agency for Science, Technology and Research (A*STAR) ; Science and Engineering Research Council (SERC) of Singapore[1527200024] |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000583614200031 |
| 资助机构 | Agency for Science, Technology and Research (A*STAR) ; Science and Engineering Research Council (SERC) of Singapore |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/105148]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Wu, Gang; Yang, Shuo-Wang |
| 作者单位 | 1.Agcy Sci Technol & Res, Inst High Performance Comp, 1 Fusionopolis Way,16-16 Connexis, Singapore 138632, Singapore 2.Natl Univ Singapore, Dept Phys, Singapore 117551, Singapore 3.Agcy Sci Technol & Res, Inst Mat Res & Engn, 2 Fusionopolis Way, Singapore 138634, Singapore 4.Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore 5.Chinese Acad Sci, Anhui Prov Key Lab Condensed Matter Phys Extreme, High Field Magnet Lab, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yong, Xue,Wu, Gang,Shi, Wen,et al. Theoretical search for high-performance thermoelectric donor-acceptor copolymers: the role of super-exchange couplings[J]. JOURNAL OF MATERIALS CHEMISTRY A,2020,8. |
| APA | Yong, Xue.,Wu, Gang.,Shi, Wen.,Wong, Zicong Marvin.,Deng, Tianqi.,...&Yang, Shuo-Wang.(2020).Theoretical search for high-performance thermoelectric donor-acceptor copolymers: the role of super-exchange couplings.JOURNAL OF MATERIALS CHEMISTRY A,8. |
| MLA | Yong, Xue,et al."Theoretical search for high-performance thermoelectric donor-acceptor copolymers: the role of super-exchange couplings".JOURNAL OF MATERIALS CHEMISTRY A 8(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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