Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations

doi:10.1021/jp402645h

	Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations
	Ding, Wei-Lu 1; Wang, Dong-Mei 1,2; Geng, Zhi-Yuan1 ; Zhao, Xiao-Ling 1; Yan, Yun-Feng 1
	2013-08-29
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	117 期号:34 页码:17382-17398
摘要	A series of new D-A-π-A indoline-based metal-free dyes, which are derived from the reported dye WS-9, have been designed and characterized theoretically for application in future dye-sensitized solar cells (DSSCs). The absorption, light harvesting efficiency, kinetics of charge injection, and recombination for all chromophores have been systematically investigated via first-principles calculations. We find that featuring the quinoxaline auxiliary acceptor instead of benzothiadiazole and modification on the -A acceptor (2-cyanoacrylic acid) with the -A1 acceptor (2,3-dicyanoacrylic acid) could result in a positive influence in dye CDQ-A1 with respect to WS-9, which induces a remarkable enhancement of the parameters in close connection with the short-circuit current density (Jsc) as well as the open-circuit photovoltage (Voc). In comparison to another CDQ dye, CDQ-A4, which differs from CDQ-A1 by only the acceptor group, CDQ-A1 displays outstanding performance due to its key parameters (i.e., absorption wavelength, light harvesting efficiency, dipole moment, less electron recombination) to achieve a balance between competing factors. © 2013 American Chemical Society.
关键词	Chromophores Dye-sensitized solar cells Efficiency Absorption wavelengths Acceptor groups Benzothiadiazoles Electron recombinations First-principles calculation Light-harvesting Molecular engineering Open-circuit photovoltage
DOI	10.1021/jp402645h
收录类别	EI ; SCIE
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:000323917300003
出版者	American Chemical Society
EI入藏号	20133716723050
EI主题词	Calculations
EI分类号	702.3 Solar Cells ; 804.1 Organic Compounds ; 913.1 Production Engineering ; 921 Mathematics
原始文献类型	Journal article (JA)
引用统计	被引频次：645[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.nwnu.edu.cn/handle/39RV6HYL/30325
专题	实体学院_化学化工学院_化工系实体学院_化学化工学院
通讯作者	Geng, Zhi-Yuan
作者单位	1.Northwest Normal Univ, Gansu Key Lab Polymer Mat, Key Lab Ecoenvironm Related Polymer Mat, Coll Chem & Chem Engn,Minist Educ, Lanzhou 730070, Gansu, Peoples R China; 2.Baoji Coll Arts & Sci, Dept Chem, Baoji 721013, Shaanxi, Peoples R China
第一作者单位	化工系
通讯作者单位	化工系
第一作者的第一单位	化工系
推荐引用方式 GB/T 7714	Ding, Wei-Lu,Wang, Dong-Mei,Geng, Zhi-Yuan,et al. Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations[J]. Journal of Physical Chemistry C,2013,117(34):17382-17398.
APA	Ding, Wei-Lu,Wang, Dong-Mei,Geng, Zhi-Yuan,Zhao, Xiao-Ling,&Yan, Yun-Feng.(2013).Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations.Journal of Physical Chemistry C,117(34),17382-17398.
MLA	Ding, Wei-Lu,et al."Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations".Journal of Physical Chemistry C 117.34(2013):17382-17398.

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