Improving the electronic and optical properties of Carbz-PAHTDDT-based dyes through chemical modifications
Abstract
To investigate geometric and electronic structure, a theoretical study is performed on the Carbz-PAHTDDT (S9) organic dye sensitizer. This dye has a reported promising efficiency when coupled with ferrocene-based electrolyte composition. The present study indicated that the long-range correction to the theoretical model in the time-dependent density functional theory is important to produce accurate absorption wavelengths. In the present study, the chemical structure of the original Carbz-PAHTDDT dye on the {\pi}-conjugated bridge is also rationally changed to produce new dyes aiming at enhancing the spectral response as a desirable property of organic dyes in DSSC application. The theoretical studies on the new dyes have shown a significant red-shifting and broadening of their absorption spectra.
- Publication:
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arXiv e-prints
- Pub Date:
- July 2013
- DOI:
- 10.48550/arXiv.1307.4832
- arXiv:
- arXiv:1307.4832
- Bibcode:
- 2013arXiv1307.4832M
- Keywords:
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- Physics - Chemical Physics
- E-Print:
- 26 pages, 2 tables and 3 figures