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Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study
Sun, Zhu-Zhu1; Ding, Wei-Lu2; Feng, Shuai3; Peng, Xing-Liang4
2020-07-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume22Issue:28Pages:16359-16367
AbstractThe design of new molecules with theoretical chemistry methods and further obtaining a fundamental understanding of the structure-property relationship are important for the development of high-efficiency hole-transporting materials (HTMs). Herein, the effect of semi-locked and fully-locked cores was systematically investigated based on two conformation-tunable tetrathienylethene (TTE) and tetraphenylethylene (TPE) units. Our results show that the highest occupied molecular orbital (HOMO) levels of the locked TTE-2 and TTE-3 are clearly down-shifted compared with that of the unlocked TTE-1, which is due to the decreased electronic conjugation between the locked cores and the triphenylamine (TPA) arms, whereas the same situation is not found for TPE-3 due to the twisted core configuration. Compared with the TTE-series, the TPE-series exhibits less optical absorption in the visible light region and enhanced stability. Meanwhile, the hole mobility of the designed HTMs displays an increased trend from the unlocked core to the semi-locked and fully-locked cores due to the gradually increasing hole transfer integral with enhanced molecular planarity. In addition, we also found that the reorganization energy of the locked TTE cores is obviously lowered compared to that of the unlocked one, which plays an important role in increasing the hole mobility. In summary, this work can provide some useful clues for designing high-efficiency two-dimensional HTMs, and two potential promising candidates (TTE-3 and TPE-3) are proposed.
DOI10.1039/d0cp02643c
Language英语
WOS KeywordELECTROCHEMICAL PROPERTIES ; EFFICIENCY ; CONJUGATION ; PERFORMANCE ; IMPROVE
Funding ProjectNatural Science Foundation of Henan Province[162300410232] ; Nanhu Scholars Program for Yong Scholars of XYNU ; Doctoral Scientific Research Foundation of Xinyang Normal University ; high-performance computing platform of Xinyang Normal University
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNatural Science Foundation of Henan Province ; Nanhu Scholars Program for Yong Scholars of XYNU ; Doctoral Scientific Research Foundation of Xinyang Normal University ; high-performance computing platform of Xinyang Normal University
WOS IDWOS:000552193500053
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/41515
Collection中国科学院过程工程研究所
Corresponding AuthorSun, Zhu-Zhu
Affiliation1.Xinyang Normal Univ, Energy Saving Bldg Mat Innovat Collaborat Ctr Hen, Xinyang 464000, Peoples R China
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst,Inst Proc E, Beijing 100190, Peoples R China
3.Taishan Univ, Coll Chem & Chem Engn, Tai An 271021, Shandong, Peoples R China
4.Tsinghua Univ, MOE Key Lab Organ OptoElect & Mol Engn, Dept Chem, Beijing 100084, Peoples R China
Recommended Citation
GB/T 7714
Sun, Zhu-Zhu,Ding, Wei-Lu,Feng, Shuai,et al. Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22(28):16359-16367.
APA Sun, Zhu-Zhu,Ding, Wei-Lu,Feng, Shuai,&Peng, Xing-Liang.(2020).Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(28),16359-16367.
MLA Sun, Zhu-Zhu,et al."Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.28(2020):16359-16367.
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