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Exploration on Charge Transfer and Absorption Spectra of Spiro[fluorene-9,90-xanthene]-based Polyoxometalate Hybrids Toward High Performance Dye-sensitized Solar Cell
Authors:WANG Shuo  GAO Yu  SU Xiaofang  YAN Likai
Institution:Institute of Functional Materials, Chemistry and Local United Engineering Lab for Power Battery, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
Abstract:Based on spirofluorene-9,90-xanthene](SFX, dye 1), the Lindqvist-type polyoxometalate(POM) functionalized with SFX and its derivatives(dyes 2-4) used in dye-sensitized solar cells(DSSCs) were designed and investigated 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.
Keywords:Polyoxometalate  Dye-sensitized solar cell  Density functional theory  Absorption spectrum  
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