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

Ding, Wei-Lu ; Wang, Dong-Mei ; Geng, Zhi-Yuan ; Zhao, Xiao-Ling ; Yan, Yun-Feng

Journal of physical chemistry. C, 2013-08, Vol.117 (34), p.17382-17398 [Periódico revisado por pares]

Columbus, OH: American Chemical Society

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Título:
Molecular Engineering of Indoline-Based D–A−π–A Organic Sensitizers toward High Efficiency Performance from First-Principles Calculations
Autor: Ding, Wei-Lu ; Wang, Dong-Mei ; Geng, Zhi-Yuan ; Zhao, Xiao-Ling ; Yan, Yun-Feng
Assuntos: 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
É parte de: Journal of physical chemistry. C, 2013-08, Vol.117 (34), p.17382-17398
Descrição: 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.
Editor: Columbus, OH: American Chemical Society
Idioma: Inglês

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

Ding, Wei-Lu ; Wang, Dong-Mei ; Geng, Zhi-Yuan ; Zhao, Xiao-Ling ; Yan, Yun-Feng

Columbus, OH: American Chemical Society

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