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- W2890204417 abstract "D−π–A, D–A−π–A, and other configuration-based organic dyes have shown great potential in the field of dye-sensitized solar cells (DSCs). Compared with traditional configurations, D–D′–A offers several advantages such as enrichment of the electron-donating ability, absorption spectral region, and molar extinction coefficient and inhibits dye aggregation. Hence, in this work, a novel D–D′–A-type dye has been designed and synthesized for DSC applications. In this configuration, substituted imidazole has been used as a primary donor, phenothiazine as an auxiliary donor, and cyanoacetic acid as an acceptor/anchoring group. Structural characterizations of a D–D′–A-type dye were done by using NMR and electron ionization–mass spectrometry. Photophysical, electrochemical, and computational studies were systematically performed to evaluate its electronic transitions, light-harvesting property, highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) levels, and redox behavior. The photophysical analysis indicates that the D–D′–A-type dye exhibits strong light-harvesting ability in the visible region and relatively high molar extinction coefficient (1.73 × 104 M–1 cm–1) because of strong intramolecular charge transfer from donor to acceptor of the dye. The intramolecular charge-transfer transition of the dye exhibited a negative solvatochromism and also displayed acidochromism. Moreover, theoretical calculations demonstrated fully separated HOMO and LUMO energy levels for the D–D′–A-type dye, which is supportive for efficient charge separation and electron injection. Further, free-energy calculations suggested efficient charge injection from the excited-state dye to the TiO2 conduction band. The intermolecular interaction and nature of binding on the TiO2 surface were probed by computed IR, HOMO/LUMO levels, and UV–vis absorption spectral studies. Because of the better molar extinction coefficient, longer singlet lifetime, higher light-harvesting efficiency, and sensitizing behavior, the DSC based on the D–D′–A-type dye has the overall power conversion efficiencies as 4.39%, which is comparable with the N719 dye (η = 4.58%) under full sunlight (AM 1.5G, 100 mW cm–2) irradiation. This work demonstrates the exceptional potential of the D–D′–A-type dye for DSC applications." @default.
- W2890204417 created "2018-09-27" @default.
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- W2890204417 date "2018-09-08" @default.
- W2890204417 modified "2023-09-30" @default.
- W2890204417 title "New D–D′–A Configured Dye for Efficient Dye-Sensitized Solar Cells" @default.
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- W2890204417 doi "https://doi.org/10.1021/acs.jpcc.8b05477" @default.
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