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题名: Optimizing thienothiophene chain lengths of D-pi-D hole transport materials in perovskite solar cells for improving energy levels and hole mobility
作者: Chi, Wei-Jie1;  Zheng, Dao-Yuan2;  Chen, Xiao-Fang2;  Li, Ze-Sheng1
刊名: JOURNAL OF MATERIALS CHEMISTRY C
发表日期: 2017-10-14
DOI: 10.1039/c7tc03232c
卷: 5, 期:38, 页:10055-10060
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology ;  Physical Sciences
类目[WOS]: Materials Science, Multidisciplinary ;  Physics, Applied
研究领域[WOS]: Materials Science ;  Physics
英文摘要: Although perovskite solar cells (PSCs) have recently achieved power conversion efficiencies (PCE) of over 23.6%, one major bottleneck for further improving the PCE is the lack of suitable hole transport materials. To further understand the structure-property relationship of hole transport materials and design new materials, we calculated the energy levels and optical properties of a series of thienothiophene derivatives by using density functional theory, and their hole transfer behaviors were also described by the Marcus charge transfer theory. It is found that the HOMO energies gradually decrease as the number of thiophene rings (n) increases when n is less than 4. However, when n is more than 4, the HOMO energy is a constant value of -5.23 eV. As for the LUMO energy and energy gaps, they show a similar change trend, that is, a gradual decrease with growing n. Optical calculations showed that thienothiophene extension cannot affect the Stokes shifts of thienothiophene derivatives. Importantly, it is found that the hole mobility of thienothiophene molecules is co-determined by the molecular size and odd or even number of thiophthene units, and all investigated thienothiophene molecules show higher hole mobility than Sprio-OMeTAD due to the face-to-face packing model. These results provide useful information to further develop suitable HTMs used in PSCs.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  CHARGE-TRANSPORT ;  SINGLE-CRYSTALS ;  PHOTOVOLTAIC APPLICATIONS ;  HIGH-PERFORMANCE ;  SPIRO-OMETAD ;  EFFICIENCY ;  CH3NH3PBI3 ;  CORE ;  1ST-PRINCIPLES
语种: 英语
WOS记录号: WOS:000412827000030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150121
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Beijing Inst Technol, Sch Chem & Chem Engn, Beijing Key Lab Photoelect Electrophoton Convers, Key Lab Cluster Sci,Minist Educ, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China

Recommended Citation:
Chi, Wei-Jie,Zheng, Dao-Yuan,Chen, Xiao-Fang,et al. Optimizing thienothiophene chain lengths of D-pi-D hole transport materials in perovskite solar cells for improving energy levels and hole mobility[J]. JOURNAL OF MATERIALS CHEMISTRY C,2017,5(38):10055-10060.
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