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Theoretical Study of Non-Fullerene Acceptors Using End-Capped Groups with Different Electron-Withdrawing Abilities toward Efficient Organic Solar Cells
Yang, Jie1; Ding, Wei-Lu2; Li, Quan-Song1; Li, Ze-Sheng1
2022-01-20
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
ISSN1948-7185
Pages916-922
AbstractAcceptors 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.
DOI10.1021/acs.jpclett.1c03943
Language英语
WOS KeywordCHARGE-TRANSPORT ; GENERATION ; STABILITY ; ENABLES ; RING ; MORPHOLOGY ; STACKING ; LIGHT
Funding ProjectNational Natural Science Foundation of China[22173008] ; Beijing Key Laboratory for Chemical Power Source and Green Catalysis[2013CX02031]
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Beijing Key Laboratory for Chemical Power Source and Green Catalysis
WOS IDWOS:000746474800001
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/51775
Collection中国科学院过程工程研究所
Corresponding AuthorLi, Quan-Song; Li, Ze-Sheng
Affiliation1.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
Recommended Citation
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.
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