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Optimizing thienothiophene chain lengths of D-pi-D hole transport materials in perovskite solar cells for improving energy levels and hole mobility
Chi, Wei-Jie1; Zheng, Dao-Yuan2; Chen, Xiao-Fang2; Li, Ze-Sheng1
Source PublicationJOURNAL OF MATERIALS CHEMISTRY C
2017-10-14
DOI10.1039/c7tc03232c
Volume5Issue:38Pages:10055-10060
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology ; Physical Sciences
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied
WOS Research AreaMaterials Science ; Physics
WOS KeywordFIELD-EFFECT TRANSISTORS ; CHARGE-TRANSPORT ; SINGLE-CRYSTALS ; PHOTOVOLTAIC APPLICATIONS ; HIGH-PERFORMANCE ; SPIRO-OMETAD ; EFFICIENCY ; CH3NH3PBI3 ; CORE ; 1ST-PRINCIPLES
AbstractAlthough 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.
Language英语
WOS IDWOS:000412827000030
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150121
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Chi, Wei-Jie,Zheng, Dao-Yuan,Chen, Xiao-Fang,&Li, Ze-Sheng.(2017).Optimizing thienothiophene chain lengths of D-pi-D hole transport materials in perovskite solar cells for improving energy levels and hole mobility.JOURNAL OF MATERIALS CHEMISTRY C,5(38),10055-10060.
MLA Chi, Wei-Jie,et al."Optimizing thienothiophene chain lengths of D-pi-D hole transport materials in perovskite solar cells for improving energy levels and hole mobility".JOURNAL OF MATERIALS CHEMISTRY C 5.38(2017):10055-10060.
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