Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 78, Issue 1, Pages 287-293Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2010.10.008
Keywords
Triphenylamine dyes; Dye-sensitized solar cells; Density functional theory; Molecular structures; Absorption spectra
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Funding
- Foundation of Wuhan University of Science Engineering [2009003]
- Natural Science Foundation of Hubei Province [2008CDB261]
- Ministry of Education [208089]
- Educational Commission of Hubei Province [Q20101606]
- Natural Science Foundation of China [51003082]
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The molecular structures and absorption spectra of triphenylamine dyes containing variable thiophene units as the spacers (TPA1-TPA3) were investigated by density functional theory (DFT) and time-dependent OFT. The calculated results indicate that the strong conjugation is formed in the dyes and the length of conjugate bridge increases gradually with the increased thiophene spacers. The interfacial charge transfer between the TiO2 electrode and TPA1-TPA3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to pi ->pi* transitions, which exhibit appreciable red-shift with respect to the experimental bands due to the lack of direct solute-solvent interaction and the inherent approximations in TD-DFT. The effect of thiophene spacers on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed and points out that the choice of appropriate conjugate bridge is very important for the design of new dyes with improved performance. (C) 2010 Elsevier B.V. All rights reserved.
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