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Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances
Qiu, Meng1; Zhu, Dangqiang1; Yang, Linyin3; Wan, Ning1; Han, Liangliang1; Bao, Xichang1; Du, Zurong1; Niu, Yingli2; Yang, Renqiang1
2016-10-13
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号120期号:40页码:22757-22765
摘要

Improving the photoelectric conversion efficiency of organic solar cells (OSCs) is an essential issue for large scale commercial applications. Introducing the fluorine (F) atoms onto the electron-accepting unit and/or electron-donating unit on donor (D)-acceptor (A) type conjugated polymer is an effective strategy to enhance the overall solar cell performance. Here, the optimum sites for fluorination in favor of boosting the optical and photovoltaic properties of polymers are fully investigated by density functional theory (DFT) calculation and molecular dynamics (MD) simulation. Especially, the interchain charge mobility is calculated by means of Marcus theory, to investigate the charge transport process quantitatively. The results of theoretical modeling indicate that, except for the enhanced absorption spectra and deep lying HOMO level, more importantly, a higher hole mobility could be achieved when F is introduced onto the 3,6 position (outer site) of quaterthiophene for two reasons: (1) more effective face-on orientation formed by subtle manipulation of interchain pi-pi stacking pattern; (2) reduction of reorganization energy during the process of charge transport. These results elucidate that specific fluorination sites can influence the photoelectric properties of donor polymers, highlight the fluorination effect on the interchain interactions and orientation correlations in governing the key parameters of OSCs, and raise the hope of achieving even higher efficiencies by means of rational molecular designing.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.jpcc.6b03756
收录类别SCI
语种英语
关键词[WOS]ORGANIC SOLAR-CELLS ; POWER CONVERSION EFFICIENCY ; LOW-BANDGAP POLYMER ; DESIGN ; MORPHOLOGY ; COPOLYMERS ; UNITS ; BENZOTHIADIAZOLE ; SUBSTITUTION ; AGGREGATION
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
项目资助者National Natural Science Foundation of China(21204097 ; Ministry of Science and Technology of China(2010DFA52310) ; 21274161 ; 51173199 ; 51573205 ; 51503219)
WOS记录号WOS:000385607000001
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21560
专题生化工程国家重点实验室
作者单位1.Chinese Acad Sci, CAS Key Lab Biobased Mat, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
2.Chinese Acad Sci, Key Lab Standardizat & Measurement Nanotechnol, Natl Ctr Nanosci & Technol, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, Natl Key Lab Biochem Engn, Zhongguancun North Second St 1, Beijing 100190, Peoples R China
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Qiu, Meng,Zhu, Dangqiang,Yang, Linyin,et al. Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(40):22757-22765.
APA Qiu, Meng.,Zhu, Dangqiang.,Yang, Linyin.,Wan, Ning.,Han, Liangliang.,...&Yang, Renqiang.(2016).Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances.JOURNAL OF PHYSICAL CHEMISTRY C,120(40),22757-22765.
MLA Qiu, Meng,et al."Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances".JOURNAL OF PHYSICAL CHEMISTRY C 120.40(2016):22757-22765.
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