Chemical Research in Chinese Universities

, Volume 34, Issue 5, pp 767–771 | Cite as

Exploration on Charge Transfer and Absorption Spectra of Spiro[fluorene-9,90-xanthene]-based Polyoxometalate Hybrids Toward High Performance Dye-sensitized Solar Cell

  • Shuo Wang
  • Yu Gao
  • Xiaofang Su
  • Likai YanEmail author


Based on spiro[fluorene-9,90-xanthene](SFX, dye 1), the Lindqvist-type polyoxometalate(POM) functio-nalized with SFX and its derivatives(dyes 2―4) used in dye-sensitized solar cells(DSSCs) were designed and inves-tigated with the density functional theory(DFT) and time-dependent DFT(TD-DFT) calculations. The results indicate that Lindqvist-type POM is the main contribution to the lowest unoccupied molecular orbital(LUMO) and affects the LUMO energies of dyes 2―4. The maximum absorptions of the designed dyes containing POM(dyes 2―4) are red shifted comparing with that of dye 1. The introduction of electron-donating group onto SFX segment is helpful to red shift the absorption spectra. The major factors affecting the performance of DSSCs, including light harvesting and electron injection were evaluated. Considering the absorption spectra and photovoltaic parameters, dyes 3 and 4 are promising high performance dye sensitizers in n-type DSSCs.


Polyoxometalate Dye-sensitized solar cell Density functional theory Absorption spectrum 


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Copyright information

© Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Institute of Functional Materials, Chemistry and Local United Engineering Lab for Power Battery, Faculty of ChemistryNortheast Normal UniversityChangchunP. R. China

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