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Molecular Design and Performance of Novel Metalloporphyrin Dyes for Efficient Dye-Sensitized Solar Cells
SUN Qilong 1 #,DAI Ying 1 *,HUANG Baibiao 2
1.State Key Laboratory of Crystal Materials, School of Physics, Shandong University, Jinan 250100
2.School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shanda South Road 27,250100 Jinan, P. R. China
*Correspondence author
#Submitted by
Subject:
Funding: National Basic Research Program of China (973 program)（No.2013CB632401）, National Science Foundation of China（No.21333006, 11174180）, 111 Project（No.B13029）, Fund for Doctoral Program of National Education（No.20120131110066）
Opened online:26 October 2015
Accepted by: none
Citation: SUN Qilong,DAI Ying,HUANG Baibiao.Molecular Design and Performance of Novel Metalloporphyrin Dyes for Efficient Dye-Sensitized Solar Cells[OL]. [26 October 2015] http://en.paper.edu.cn/en_releasepaper/content/4656089
 
 
In search of higher photoelectric conversion efficiency, we design a series of novel donor-π-acceptor sensitizers for dye-sensitized solar cells (DSSCs). The proposed zinc porphyrin sensitizers have been theoretically validated to show superior efficiency to YD2-o-C8. The geometries, electronic structure and optical properties of five new proposed metalloporphyrin dye molecules are firstly checked on the basis of density functional theory (DFT) in conjunction with time-dependent density functional theory (TD-DFT) calculations. The geometric structures of the considered dye molecules show varying degrees of deformation. Furthermore, some novel magnetic characteristics are involved in the cases of Fe-dye and Cu-dye. The detailed analysis of the UV/Vis absorption spectra indicates that, compared with the Zn-dye, Cd-dye, Mg-dye and Ni-dye would present improved light absorption properties . In addition, we further demonstrate that the transition metal atoms (Fe and Cu) play an important role in promoting the electron injection as well as the reduction of dye molecules in system of dye/(TiO2)38, which is a model system as a photoanode. These findings contribute to the comprehensive understanding about such type of metalloporphyrin dye molecules and shed insight on the synthesis and application of sensitizers in the near future.
Keywords:dye-sensitized solar cells; porphyrin; time-dependent density functional theory
 
 
 

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