Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (9): 1789-1795.doi: 10.3866/PKU.WHXB201705082

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Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells

Zhong-Gao LI1,Tian LU1,Heng GAO2,Qing ZHANG1,Min-Jie LI1,*(),Wei REN2,*(),Wen-Cong LU1,*()   

  1. 1 Department of Chemistry, College of Science, Shanghai University, Shanghai 200444, P.R. China
    2 Department of Physics, and International Centre of Quantum and Molecular Structures, Shanghai University, Shanghai 200444, P.R. China
  • Received:2017-03-30 Published:2017-07-05
  • Contact: Min-Jie LI,Wei REN,Wen-Cong LU;;
  • Supported by:


This work describes the characteristics of benzobisthiadiazole analogues with different heteroatom substitution patterns as electronwithdrawing anchoring groups in dye-sensitized solar cells (DSSCs). In order to provide a systematic analysis of the effect of the designed anchoring groups, the widely used anchor cyanoacrylic acid was used as the reference. Theoretical calculations show that the newly designed anchors are capable of displaying a decent level of light absorption covering the entire visible range up to the near-IR region of 1000 nm. More importantly, an ultrafast electron injection is observed from the dyes SPN and SPS into the TiO2 surface. The quantum dynamics of the interfacial electron transfer (IET) reveal that SPN and SPS anchors provide efficient IET performance. About 90% of the electron injection occurs in the first 15 fs, and is complete after ~100 fs. Furthermore, the pathway of electron injection is direct, leading to very efficient transfer of the wavepacket through the TiO2 semiconductor. Therefore, the performances of both the anchors, SPN and SPS, are equivalent and even superior to that of cyanoacrylic acid. These findings are important in the context of providing guidelines for the design of metal-free organic dye sensitizers for high efficient DSSCs.

Key words: Benzobisthiadiazole, Anchoring group, Absorption spectra, IET, DSSCs