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Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study
Sun, Zhu-Zhu1; Feng, Shuai2; Ding, Wei-Lu3; Peng, Xing-Liang4; Guan, Jian5; Zhao, Zhiqiang1
2021
Source PublicationSYNTHETIC METALS
ISSN0379-6779
Volume271Pages:10
AbstractDesigned with a steric twisted, pi-conjugated dibenzochrysene (DBC) core and arylamine-based electron-donating side arms, four small molecules as hole-transporting materials (HTMs) are simulated with density functional theory and Marcus theory of electron transfer. Our results show that, adding the fluorene moiety in auxiliary side arms and extending the pi-conjugated structure can make the highest occupied molecular orbital (HOMO) energy levels down-shifted. By tailoring of electron-donating side arms, the HOMO levels of designed HTMs range from-4.95 to-5.24 eV, which affords a chance for the interfacial energy regulation. Meanwhile, we also find that the suitable extension of pi-conjugated side arms and the accessorial sulfur-sulfur interaction may be beneficial for promoting the intermolecular electronic coupling. Coupled with the lower reorganization energy, the DBC-4 (7.08 x 10(-1) cm(2) v(-1) s(1)) displays the largest hole mobility. In addition, the better solubility can be expected for the DBC-4 due to the larger solvation free energy, whereas its stability may be somewhat lower. Adding thiophene unit in side arms makes the absorption spectra obviously red-shift. Overall, this work provides some useful clues for designing of high-efficient HTMs, and the DBC-4 is proposed as potential HTM.
KeywordPerovskite solar cells Hole-transporting materials pi-Conjugation Fluorene moiety Density functional theory
DOI10.1016/j.synthmet.2020.116631
Language英语
WOS KeywordELECTROCHEMICAL PROPERTIES ; CHARGE-TRANSFER ; EFFICIENT ; POLYMERS ; DYES ; PERFORMANCE ; ABSORPTION ; FLUORENE ; ACCEPTOR ; IMPROVE
Funding ProjectNatural Science Foundation of Henan Province[162300410232] ; Nanhu Scholars Program for Young Scholars of Xinyang Normal University ; Doctoral Scientific Research Foundation of Xinyang Normal University ; high-performance computing platform of Xinyang Normal University
WOS Research AreaMaterials Science ; Physics ; Polymer Science
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter ; Polymer Science
Funding OrganizationNatural Science Foundation of Henan Province ; Nanhu Scholars Program for Young Scholars of Xinyang Normal University ; Doctoral Scientific Research Foundation of Xinyang Normal University ; high-performance computing platform of Xinyang Normal University
WOS IDWOS:000603540400001
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/43172
Collection中国科学院过程工程研究所
Corresponding AuthorSun, Zhu-Zhu; Zhao, Zhiqiang
Affiliation1.Xinyang Normal Univ, Energy Saving Bldg Mat Innovat Collaborat Ctr Hen, Xinyang 464000, Peoples R China
2.Taishan Univ, Coll Chem & Chem Engn, Tai An 271021, Shandong, Peoples R China
3.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
4.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China
5.Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117585, Singapore
Recommended Citation
GB/T 7714
Sun, Zhu-Zhu,Feng, Shuai,Ding, Wei-Lu,et al. Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study[J]. SYNTHETIC METALS,2021,271:10.
APA Sun, Zhu-Zhu,Feng, Shuai,Ding, Wei-Lu,Peng, Xing-Liang,Guan, Jian,&Zhao, Zhiqiang.(2021).Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study.SYNTHETIC METALS,271,10.
MLA Sun, Zhu-Zhu,et al."Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study".SYNTHETIC METALS 271(2021):10.
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