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

• Published in: Journal of physical chemistry. C 2013-08, Vol.117 (34), p.17382-17398
• Main Authors: Ding, Wei-Lu, Wang, Dong-Mei, Geng, Zhi-Yuan, Zhao, Xiao-Ling, Yan, Yun-Feng
• Format: Article
• Language: English
• Subjects: Applied sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron states; Electronic transport in condensed matter; Energy; Exact sciences and technology; Methods of electronic structure calculations; Natural energy; Photoconduction and photovoltaic effects; photodielectric effects; Photovoltaic conversion; Physics; Solar cells. Photoelectrochemical cells; Solar energy
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp402645h

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 (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.