Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance

doi:10.1021/acs.jpcc.5b01071

QIBEBT-IR > 先进有机功能材料研究组

	Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance
	Qiu, Meng 1; Brandt, Rasmus G.2,3; Niu, Yingli 4; Bao, Xichang1 ; Yu, Donghong 2,3; Wang, Ning 1; Han, Liangliang1 ; Yu, Liangmin 5; Xia, Shuwei 5; Yang, Renqiang 1,6
	2015-04-23
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
卷号	119 期号:16 页码:8501-8511
摘要	Calculations have been made regarding the strong electron-withdrawing cyano (-CN) group, which was introduced onto the backbone of poly(3-hexylthiophene) (P3HT), as an effective way to improve the parameters essential for the photovoltaic performance of organic solar cells (OSCs). The substitution effect on the optical and photovoltaic properties of various CN-substituted P3HT are comprehensively investigated by means of density functional theory and molecular dynamics simulation. The results of theoretical modeling indicate that the direct introduction of strong electron-withdrawing group -CN onto the backbone of P3HT, can not only significantly reduce the HOMO level of polymer which leads to increased open circuit voltage (V-OC) in solar cells, but also exhibit red-shifted absorption spectra and increased hole mobility, which might lead to the enhancement of the short circuit current (J(SC)) and the fill factor (FF) in comparison to pristine P3HT and fluorine (F)-substituted P3HT. These results provide a fundamental understanding of how different electron-withdrawing groups influence the photophysical, electrochemical, and optoelectronic properties of conjugated polymers and potentially provide useful information for better design strategy for OSCs.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1021/acs.jpcc.5b01071
关键词[WOS]	POLYMER SOLAR-CELLS ; POWER CONVERSION EFFICIENCY ; FIELD-EFFECT TRANSISTORS ; ORGANIC SEMICONDUCTORS ; BULK-HETEROJUNCTION ; CHARGE-TRANSPORT ; MOLECULAR-WEIGHT ; REGIOREGULAR POLYTHIOPHENES ; CONJUGATED OLIGOMERS ; SEXITHIOPHENE FILMS
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000353603500011
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6481
专题	先进有机功能材料研究组
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biobased Mat, Qingdao 266101, Peoples R China 2.Aalborg Univ, Dept Chem & Biosci, DK-9220 Aalborg, Denmark 3.Sino Danish Ctr Educ & Res SDC, DK-8000 Aarhus, Denmark 4.Chinese Acad Sci, Natl Ctr Nanosci & Technol, Key Lab Standardizat & Measurement Nanotechnol, Beijing 100190, Peoples R China 5.Ocean Univ China, Coll Chem & Chem Engn, Qingdao 266100, Peoples R China 6.S China Univ Technol, State Key Lab Luminescent Mat & Devices, Guangzhou 510641, Guangdong, Peoples R China
推荐引用方式 GB/T 7714	Qiu, Meng,Brandt, Rasmus G.,Niu, Yingli,et al. Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(16):8501-8511.
APA	Qiu, Meng.,Brandt, Rasmus G..,Niu, Yingli.,Bao, Xichang.,Yu, Donghong.,...&Yang, Renqiang.(2015).Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance.JOURNAL OF PHYSICAL CHEMISTRY C,119(16),8501-8511.
MLA	Qiu, Meng,et al."Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance".JOURNAL OF PHYSICAL CHEMISTRY C 119.16(2015):8501-8511.