Theoretical Study of Non-Fullerene Acceptors Using End-Capped Groups with Different Electron-Withdrawing Abilities toward Efficient Organic Solar Cells
文献类型：期刊论文
| 作者 | Yang, Jie1; Ding, Wei-Lu2; Li, Quan-Song1; Li, Ze-Sheng1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2022-01-20 |
| 页码 | 916-922 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/acs.jpclett.1c03943 |
| 英文摘要 | Acceptors in organic solar cells (OSCs) are of paramount importance. On the basis of the well-known non-fullerene acceptor Y6, six acceptors (Y6-COH, Y6-COOH, Y6-CN, Y6-SO2H, Y6-CF3, and Y6-NO2) were designed by end-capped manipulation. The effects of end-capped engineering on electronic properties, optical properties, and interfacial charge-transfer states were systematically studied by density functional theory, time-dependent density functional theory, and molecular dynamics. The designed acceptors possess suitable energy levels and improved optical properties. More importantly, the electron mobility of the new acceptors was greatly enhanced, even more than 20 times that of the parent molecule. Among them, Y6-NO2 with the lowest-lying frontier molecular orbitals and the largest red-shifted absorption was selected to construct interfaces with the donor PM6. PM6/Y6-NO2 exhibits stronger interfacial interactions and enhanced charge-transfer characteristics compared with PM6/Y6. This work not only enhances the understanding of the structure-property relationship for acceptors but also offers a set of promising acceptors for high-performance OSCs. |
| WOS关键词 | CHARGE-TRANSPORT ; GENERATION ; STABILITY ; ENABLES ; RING ; MORPHOLOGY ; STACKING ; LIGHT |
| 资助项目 | National Natural Science Foundation of China[22173008] ; Beijing Key Laboratory for Chemical Power Source and Green Catalysis[2013CX02031] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000746474800001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Beijing Key Laboratory for Chemical Power Source and Green Catalysis |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/51774]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Li, Quan-Song; Li, Ze-Sheng |
| 作者单位 | 1.Beijing Inst Technol, Sch Chem & Chem Engn, Beijing Key Lab Photoelect Electrophoton Convers, Key Lab Cluster Sci,Minist Educ, Beijing 100081, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Jie,Ding, Wei-Lu,Li, Quan-Song,et al. Theoretical Study of Non-Fullerene Acceptors Using End-Capped Groups with Different Electron-Withdrawing Abilities toward Efficient Organic Solar Cells[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2022:916-922. |
| APA | Yang, Jie,Ding, Wei-Lu,Li, Quan-Song,&Li, Ze-Sheng.(2022).Theoretical Study of Non-Fullerene Acceptors Using End-Capped Groups with Different Electron-Withdrawing Abilities toward Efficient Organic Solar Cells.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,916-922. |
| MLA | Yang, Jie,et al."Theoretical Study of Non-Fullerene Acceptors Using End-Capped Groups with Different Electron-Withdrawing Abilities toward Efficient Organic Solar Cells".JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022):916-922. |
入库方式： OAI收割
来源：过程工程研究所
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