Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances

doi:10.1021/acs.jpcc.6b03756

QIBEBT-IR > 先进有机功能材料研究组

	Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances
	Qiu, Meng 1; Zhu, Dangqiang 1; Yang, Linyin 3; Wan, Ning 1; Han, Liangliang 1; Bao, Xichang 1; Du, Zurong 1; Niu, Yingli 2; Yang, Renqiang 1
	2016-10-13
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
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
DOI	10.1021/acs.jpcc.6b03756
关键词[WOS]	ORGANIC SOLAR-CELLS ; POWER CONVERSION EFFICIENCY ; LOW-BANDGAP POLYMER ; DESIGN ; MORPHOLOGY ; COPOLYMERS ; UNITS ; BENZOTHIADIAZOLE ; SUBSTITUTION ; AGGREGATION
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
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类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
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.qibebt.ac.cn/handle/337004/9061
专题	先进有机功能材料研究组
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
推荐引用方式 GB/T 7714	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.