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| Probing impacts of pi-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials: A theoretical investigation | |
| Sun, Zhu-Zhu1; Feng, Shuai2; Ding, Wei-Lu3 | |
| 2020 | |
| Source Publication | SYNTHETIC METALS
 |
| ISSN | 0379-6779 |
| Volume | 259Pages:10 |
| Abstract | Apart from the spiro-like molecule architecture, a large number of two-dimensionally expanded small molecule hole-transporting materials (HTMs) have been investigated to improve their electronic, optical and charge transport properties. Compared with the variety of synthesized molecules, the systemic studies on the effects of molecular geometry are still less reported. To further explore the useful clues for the rational design of two-dimensional small molecule materials, a series of new designed (4-8) and the model (1-3) HTMs are simulated by combining of the density functional theory and the Marcus theory of electron transfer. Our results show that, by adding oxygen-bridge in the core unit and additional electron-donor, the highest occupied molecular orbital (HOMO) levels of designed HTMs are slightly up-shifted, whereas introducing carbon-carbon single bond makes the HOMOs more stabilized due to the slight break of molecular pi-conjugation. Meanwhile, by rigidifying and extending the pi-conjugated core structure and adding of extra electron-donors, the reorganization energies are obviously lowered and the transfer integrals are increased. Accordingly, the hole mobilities of designed HTM5 are distinctly enlarged. Moreover, our results also indicate that the weak light absorption in visible region, easy charge dissociation, and good solubility and stability can be expected for these designed molecules, and we hope that our results could be helpful for the design of high-efficient HTM5. |
| Keyword | Perovskite solar cells Hole-transporting materials pi-Conjugation Charge transfer Density functional theory |
| DOI | 10.1016/j.synthmet.2019.116219 |
| Language | 英语 |
| WOS Keyword | PEROVSKITE SOLAR-CELLS ; LOW-COST ; HIGHLY EFFICIENT ; ELECTROCHEMICAL PROPERTIES ; REGENERATION PROCESS ; CHARGE-TRANSPORT ; 1ST PRINCIPLE ; ORGANIC-DYES ; DESIGN ; CORE |
| Funding Project | Natural Science Foundation of Henan Province[162300410232] ; Shandong Province Natural Science Foundation of China[ZR2017BB050] ; 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 Area | Materials Science ; Physics ; Polymer Science |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter ; Polymer Science |
| Funding Organization | Natural Science Foundation of Henan Province ; Shandong Province Natural Science Foundation of China ; 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 ID | WOS:000509778400010 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/39359 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Sun, Zhu-Zhu |
| 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, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,CAS Key La, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | Sun, Zhu-Zhu,Feng, Shuai,Ding, Wei-Lu. Probing impacts of pi-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials: A theoretical investigation[J]. SYNTHETIC METALS,2020,259:10. |
| APA | Sun, Zhu-Zhu,Feng, Shuai,&Ding, Wei-Lu.(2020).Probing impacts of pi-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials: A theoretical investigation.SYNTHETIC METALS,259,10. |
| MLA | Sun, Zhu-Zhu,et al."Probing impacts of pi-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials: A theoretical investigation".SYNTHETIC METALS 259(2020):10. |
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