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Issue 30, 2017
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Anionic ancillary ligands in cyclometalated Ru(II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations

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Abstract

We report a theoretical study concerning the impact of anionic ancillary ligands of Ru(II) complex dyes on the performance of dye-sensitized solar cells. We explicitly discuss three Ru(II) complex dyes with either neutral or anionic tetrazolyl-based ligands. Density functional theory and time-dependent density functional theory methods were used to determine the geometrical structures, electronic structures and absorption spectra of the sensitizers. We also conducted quantum dynamics simulation in order to elucidate how anionic ancillary ligands affect charge transfer at the dye/TiO2 interface. The calculation results suggest that the addition of more anionic ancillary ligands can efficiently raise the energy levels of occupied orbitals, enhance light-harvesting ability, and improve interface charge separation and injection. The differences in the performance associated with different number of anionic ligands can be ascribed to fundamental atomistic details. Overall, the simulation results agree with experiments, provide atomistic details of the dye–TiO2 system, and contribute to the understanding of anionic tetrazolyl-based ligand induced improvement in device performance, which is expected to provide valuable insights into the development of anionic ligand based Ru complex dyes for dye-sensitized solar cell application.

Graphical abstract: Anionic ancillary ligands in cyclometalated Ru(ii) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations

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Publication details

The article was received on 18 Apr 2017, accepted on 28 Jun 2017 and first published on 28 Jun 2017


Article type: Paper
DOI: 10.1039/C7TA03360E
Citation: J. Mater. Chem. A, 2017,5, 15567-15577
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    Anionic ancillary ligands in cyclometalated Ru(II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations

    T. Lu, W. Li, F. Bai, R. Jia, J. Chen and H. Zhang, J. Mater. Chem. A, 2017, 5, 15567
    DOI: 10.1039/C7TA03360E

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