Molecular Engineering of Indoline-Based D-A-π-A Organic Sensitizers toward High Efficiency Performance from First-Principles Calculations

被引:712
作者
Ding, Wei-Lu [1 ]
Wang, Dong-Mei [1 ,2 ]
Geng, Zhi-Yuan [1 ]
Zhao, Xiao-Ling [1 ]
Yan, Yun-Feng [1 ]
机构
[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
关键词
DENSITY-FUNCTIONAL THEORY; SOLAR-CELLS; ELECTRONIC-STRUCTURE; CHARGE RECOMBINATION; PHOTOVOLTAIC PROPERTIES; DYE; TIO2; DESIGN; ABSORPTION; INJECTION;
D O I
10.1021/jp402645h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A series of new D-A-pi-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 (J(sc)) as well as the open-circuit photovoltage (V-oc). 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.
引用
收藏
页码:17382 / 17398
页数:17
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