我们设计了一系列苯并噻二唑衍生物作为铆接基团的染料分子，运用第一性原理方法研究了苯并噻二唑类染料分子的光电性质，并对氰基丙烯酸作为铆接基团的染料分子的性能进行了详细比较。结果表明，新设计的铆接基团的染料分子拥有更广的吸收光谱，甚至可以覆盖到1000 nm左右的近红外区域。更重要的是，通过界面电子转移（IET）的动力学研究发现：染料分子SPN和SPS能够更快速的将电子注入到TiO2表面，在15 fs之内，便可以将90%的电子注入到半导体TiO2上，并在100 fs之内完成电子注入过程。因此，SPN和SPS的铆接基团可以更加有效提高染料太阳能电池效率。我们的研究将为高效染料敏化太阳能电池非金属有机敏化剂分子的设计提供指导。
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