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Journal of Spectroscopy and Dynamics 2012, 2: 10
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Research Article
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DFT/TDDFT study on organic dyes containing furan moiety for dye sensitized solar cells
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Weishen Zhan, Shi Pan, Yuanzuo Li, Maodu Chen, Yingnan Guo
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Institute of Near-Field Optics and Nanotechnology, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China
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Abstract |
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Molecular structures, absorption spectra and frontier molecular orbital energy of organic dyes containing furan moiety for dye sensitized solar cells are analyzed by the density functional theory (DFT) and time-dependent density functional theory (TDDFT),as well as natural bond orbital (NBO) analysis. Photoelectric conversion efficiency of DSSC for dye 1 (dye 3) as sensitizer is higher than dye 2 (dye 4), which is due to the fact that the absorption spectra of dye 1 (dye 3) make obviously red-shift; besides, the molar absorption coefficient of dye 1 (dye 3) is higher. Photoelectric conversion efficiency of DSSC for dyes 1 and 2 is higher than dye 3 or dye 4, owing to higher LUMO energy of dye 1 and 2. The absorption spectra and the position of LUMO energy of dye is a crucial factor to determine the photoelectric conversion efficiency of DSSC.
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Keywords |
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Dye sensitized solar cell; Dye sensitizer; Density functional theory; Absorption spectra; Frontier molecular orbital energy
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