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First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells
Open accessAbstract
We design a series of metal-free donor-π-bridge molecules (denoted VB0–VB4) based on a new donor group—ullazine donor—as sensitizers for dye sensitized solar cell (DSSC) applications. Density functional theory (DFT) and time-dependent DFT calculations reveal that the physical properties of dyes, including spectral response, light harvesting efficiency, and electron injection rate, are systematically improved by combining ullazine donor to a series of length changing π bridges. Dye VB2 is the best candidate thanks to its outstanding performance on key parameters and achieving a balance between competing factors. Compared to two other series of molecules—L and M dyes, which differ from VB dyes by only the donor group—VB dyes have the largest light harvesting efficiency and the largest number of electrons injected to the conduction band of TiO 2 . These results suggest that the ullazine group can serve as an excellent donor for future DSSC applications.
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Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
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
Metadata
- Authors
- Feng, J., Jiao, Y., Ma, W., Nazeeruddin, M. K., Grätzel, M., & Meng, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-02-19
- Volume
- 117
- Issue
- 8
- Pages
- 3772-3778
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2157334391
- Cited by
- 217
- References
- 1
- FWCI
- 8.05
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells. https://app.cochat.ai/papers/10.1021/jp310504n
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- Feng, J., Jiao, Y., Ma, W., Nazeeruddin, M. K., Grätzel, M., & Meng, S. (2013). First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp310504n
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