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  Journal of Spectroscopy and Dynamics 2012, 2: 10
  Research Article
 
DFT/TDDFT study on organic dyes containing furan moiety for dye sensitized solar cells
  Weishen Zhan, Shi Pan, Yuanzuo Li, Maodu Chen, Yingnan Guo  
     
Institute of Near-Field Optics and Nanotechnology, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China
   
  Abstract  
  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.
     
  Keywords  
  Dye sensitized solar cell; Dye sensitizer; Density functional theory; Absorption spectra; Frontier molecular orbital energy  
     
   
   
   
   
     

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