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TiO2 Band Shift by Nitrogen-Containing Heterocycles in Dye-Sensitized Solar Cells: a Periodic Density Functional Theory Study
Abstract
A density functional theory (DFT) method (periodic DMol3) with full geometry optimization was used to study the adsorption of nitrogen-containing heterocycles such as pyrazole, imidazole, 1,2,4-triazole, pyridine, pyrimidine, pyrazine, and 4-t-butylpyridine (TBP) on TiO2 anatase (101), (100), and (001) surfaces. All structures displayed a negative shift in the TiO2 Fermi level upon adsorption of N-containing heterocycles. Additionally, the heterocycles were examined as an additive in an I-/I3- redox electrolyte solution of dye-sensitized TiO2 solar cell. The DFT results indicated that the negative shift of TiO2 Fermi level was due to the adsorbate dipole moment component normal to the TiO2 surface plane, and corresponded to the enhanced open-circuit photovoltage (Voc) and the reduced short-circuit photocurrent density (Jsc) in a dye-sensitized solar cell.
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Cited by
Hagfeldt, A., Boschloo, G., Sun, L., Kloo, L., & Pettersson, H. (2010) · Chemical Reviews · doi:10.1021/cr900356p · Cited by 8,931
Titanium Dioxide Crystals with Tailored Facets
Liu, G., Yang, H. G., Pan, J., Yang, Y. Q., Lu, G. Q. (., & Cheng, H.-M. (2014) · Chemical Reviews · doi:10.1021/cr400621z · Cited by 1,084
Dye-Sensitized Solar Cells: Fundamentals and Current Status
Sharma, K., Sharma, V., & Sharma, S. S. (2018) · Nanoscale Research Letters · doi:10.1186/s11671-018-2760-6 · Cited by 1,084
Metal-Free Tetrathienoacene Sensitizers for High-Performance Dye-Sensitized Solar Cells
Zhou, N., Prabakaran, K., Lee, B., Chang, S. H., Harutyunyan, B., Guo, P., Butler, M. R., Timalsina, A., Bedzyk, M. J., Ratner, M. A., et al. (2015) · Journal of the American Chemical Society · doi:10.1021/ja513254z · Cited by 272
Najm, A. S., Alwash, S. A., Sulaiman, N. H., Chowdhury, M. S., & Techato, K. (2023) · Environmental Progress & Sustainable Energy · doi:10.1002/ep.13955 · Cited by 75
Metadata
- Authors
- Kusama, H., Orita, H., & Sugihara, H.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-03-11
- Volume
- 24
- Issue
- 8
- Pages
- 4411-4419
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W2055673017
- Cited by
- 178
- References
- 0
- FWCI
- 6.22
- Type
- journal article
- Language
- en
- Open access
- closed
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