writer：Jie Xu, Ligen Zhu, Lei Wang, Li Liu, Zikui Bai, Luoxin Wang, Weilin Xu
keywords：Triphenylamine, DFT, Dye-sensitized solar cells
source：期刊
Issue time：2012年
The molecular structures and absorption spectra of triphenylamine dyes containing different numbers of anchoring groups (S1-S3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated geometries indicate that strong conjugation is
formed in the dyes. The interfacial charge transfer between the TiO2 electrode and S1-S3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π→π* transitions according to the qualitative agreement between the experimental and calculated results. The effect of anchoring group number on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed.