Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study
文献类型：期刊论文
| 作者 | Sun, Zhu-Zhu1; Feng, Shuai2; Ding, Wei-Lu3; Peng, Xing-Liang4; Guan, Jian5; Zhao, Zhiqiang1 |
| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2021 |
| 卷号 | 271页码:10 |
| 关键词 | Perovskite solar cells Hole-transporting materials pi-Conjugation Fluorene moiety Density functional theory |
| ISSN号 | 0379-6779 |
| DOI | 10.1016/j.synthmet.2020.116631 |
| 英文摘要 | 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. |
| WOS关键词 | ELECTROCHEMICAL PROPERTIES ; CHARGE-TRANSFER ; EFFICIENT ; POLYMERS ; DYES ; PERFORMANCE ; ABSORPTION ; FLUORENE ; ACCEPTOR ; IMPROVE |
| 资助项目 | 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研究方向 | Materials Science ; Physics ; Polymer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000603540400001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | 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 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/43171]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Sun, Zhu-Zhu; Zhao, Zhiqiang |
| 作者单位 | 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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