Knowledge Management System Of Institute of process engineering,CAS
| 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 Publication | SYNTHETIC METALS
 |
| ISSN | 0379-6779 |
| Volume | 271Pages:10 |
| Abstract | Designed 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. |
| Keyword | Perovskite solar cells Hole-transporting materials pi-Conjugation Fluorene moiety Density functional theory |
| DOI | 10.1016/j.synthmet.2020.116631 |
| Language | 英语 |
| WOS Keyword | ELECTROCHEMICAL PROPERTIES ; CHARGE-TRANSFER ; EFFICIENT ; POLYMERS ; DYES ; PERFORMANCE ; ABSORPTION ; FLUORENE ; ACCEPTOR ; IMPROVE |
| Funding Project | Natural 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 Area | Materials Science ; Physics ; Polymer Science |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter ; Polymer Science |
| Funding Organization | Natural 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 ID | WOS:000603540400001 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/43172 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Sun, Zhu-Zhu; Zhao, Zhiqiang |
| Affiliation | 1.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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment