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Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells

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Abstract

The development of ruthenium dye-sensitizers with highly effective metal-to-ligand charge transfer (MLCT) characteristics and narrowed transition energy gaps are essential for the new generation of dye-sensitized solar cells. Here, we designed a novel anchoring ligand by inserting the cyanovinyl-branches inside the anchoring ligands of selected highly efficient dye-sensitizers and studied their intrinsic optical properties using theoretical methods. Our calculated results show that the designed ruthenium dyes provide good performances as sensitizers compared to the selected efficient dyes, because of their red-shift in the UV–visible absorption spectra with an increase in the absorption intensity, smaller energy gaps and thereby enhancing MLCT transitions. We found that, the designed anchoring ligand acts as an efficient “electron-acceptor” which boosts electron-transfer from a –NCS ligand to this ligand via a Ru-bridge, thus providing a way to lower the transition energy gap and enhance the MLCT transitions.

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Acknowledgments

We thank the National Science Council of Taiwan (NSC-98-2113-M011-001-MY3) for supporting this research financially and National Center of High-Performance Computing for computer time and facilities.

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Authors and Affiliations

  1. Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, ROC

    Huei-Tang Wang, Fadlilatul Taufany, Santhanamoorthi Nachimuthu & Jyh-Chiang Jiang

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  1. Huei-Tang Wang
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  2. Fadlilatul Taufany
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  3. Santhanamoorthi Nachimuthu
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  4. Jyh-Chiang Jiang
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Corresponding authors

Correspondence to Santhanamoorthi Nachimuthu or Jyh-Chiang Jiang.

Electronic supplementary material

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10822_2014_9742_MOESM1_ESM.doc

The results showing the absorption spectra of N3, C101, and C106 sensitizers (Fig S1), optimized structures of C101, C101-1, C106, C106-1, CYC-B11, and CYC-B11-1 sensitizers (Fig S2), frontier molecular orbitals of C106, C1016-1, CYC-B11, and CYC-B11-1 dye-sensitizers (Fig S3), and calculated absorption energies of selected dye sensitizers N3, C101, C106, CYC-B11(Table S1) are provided. (DOC 717 kb)

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Wang, HT., Taufany, F., Nachimuthu, S. et al. Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells. J Comput Aided Mol Des 28, 565–575 (2014). https://doi.org/10.1007/s10822-014-9742-2

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  • DOI: https://doi.org/10.1007/s10822-014-9742-2

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