Increasing the open-circuit voltage and adsorption stability of squaraine dye binding onto the TiO2 anatase (1 0 1) surface via heterocyclic anchoring groups used for DSSC
| Autor: | Chun-Fu Li, Hancheng Zhu, Zhong-Hua Fu, Shengsheng Wei, Ji Zhang, Xiao-Fei Zhu |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Photocurrent
Anatase Squaraine dye Barbituric acid Materials science Open-circuit voltage General Physics and Astronomy 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Photochemistry 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films chemistry.chemical_compound Dye-sensitized solar cell Adsorption chemistry Moiety 0210 nano-technology |
| Zdroj: | Applied Surface Science. 455:1095-1105 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2018.06.081 |
| Popis: | We have predicted four squaraine (SQ) structures with different heterocyclic anchoring groups (HAGs), including hydantoin moiety (HY), rhodanine (RD), 2-(1,1-dicyanomethylene) (DCRD) and barbituric acid (BA), to simultaneously enhance the lower open-circuit photovoltage (Voc) and adsorption stability of the gold-standard SQ dye with widely used carboxylic acid anchoring group (CA) without sacrificing its extremely large short-circuit current (Jsc). For the first time, these HAGs are put together to discuss their impacts on the relative adsorption stability and the intrinsic reasons affecting the Voc, including adsorption modes, conduction band energy shift (ΔECB), electron injection, charge recombination, and the dye aggregation effects. Especially, charge decomposition analysis has been performed to explain the origin of different extent of ΔECB, and the reduced density gradient analysis offers a pictorial representation of the weak interactions between the two monomers. The results show that the adsorption stability order is BA ≈ HY > RD ≈ CA > DCRD. And the Voc order is BA > HY > RD > CA > DCRD. In addition, we find these SQ dyes show comparable maximum photocurrent density (about 22 mA/cm2). Thus, SQ dyes with BA, HY, and RD are promising candidates for the experimental synthesis of high-performance dye sensitized solar cells. |
| Databáze: | OpenAIRE |
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