期刊
JOURNAL OF MOLECULAR MODELING
卷 18, 期 5, 页码 1767-1777出版社
SPRINGER
DOI: 10.1007/s00894-011-1208-z
关键词
Absorption spectra; Density functional theory; Dye-sensitized solar cells; Molecular structures; Triphenylamine dyes
类别
资金
- Natural Science Foundation of China [51003082]
- Educational Commission of Hubei Province [Q20101606]
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 pi -> aEuro parts per thousand pi* 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.
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