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Optical properties of dye based on hydroxamate improved with designed tridentate ligands for dye sensitized solar cell: a theoretical study

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Abstract

A density function theory(DFT) study was made on three dyes based on hydroxamate with different ligands[terpyridine, isothiocyanate(NCS) and 2,2′-bis(thienyl)-tripyrrinate(2-BTTP)] to investigtate their device performance optimization in dye sensitized solar cell(DSSC). Based on the adsorbed dye on TiO2 (101) surface, the ground state geometry structures, electronic structures, absorption spectra and correspongding charge transfer properties were analysed in detail. The results indicate that the ligand replacement of terpyridine by NCS and 2-BTTP improves the low-energy region absorption of hydroxamate based dyes significantly. The electron injection and light harvesting capability of hydroxamate based dyes are enhanced by NCS and 2-BTTP ligands as well. In the visible region, hydroxamate based dyes have the potentials to become panchromatic light absorbers according to our research.

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Authors and Affiliations

  1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Mo Xie, Jie Chen, Jian Wang & Hongxing Zhang

Authors
  1. Mo Xie
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  2. Jie Chen
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  3. Jian Wang
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  4. Hongxing Zhang
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Corresponding author

Correspondence to Hongxing Zhang.

Additional information

Supported by the National Natural Science Foundation of China(No.21173096) and the China Postdoctoral Science Foundation(No.2013M541288).

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Xie, M., Chen, J., Wang, J. et al. Optical properties of dye based on hydroxamate improved with designed tridentate ligands for dye sensitized solar cell: a theoretical study. Chem. Res. Chin. Univ. 31, 830–834 (2015). https://doi.org/10.1007/s40242-015-5073-7

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  • DOI: https://doi.org/10.1007/s40242-015-5073-7

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