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Jie Chen, Jian Wang, Fu-Quan Bai, Qing-Jiang Pan and Hong-Xing Zhang Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20 International Journal of Quantum Chemistry 113

Version of Record online: 13 FEB 2012 | DOI: 10.1002/qua.24009

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Density functional theory is used to examine the effect of ancillary ligands on absorption properties of a common Ruthenium-based sensitizer. The results show that the ligands influence molecular orbital energy levels, and in the case of introduction of thiophene groups, enhance the absorption efficiency of final dye-sensitized solar cells in the visible range.

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