Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 86, Issue -, Pages 387-391Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.10.053
Keywords
Carbazole; Triphenylamine; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Dye-sensitized solar cells (DSSCs); Potential sensitizer
Categories
Funding
- National Natural Science Foundation of China [20602005, 20873015]
- Fundamental Research Funds for the Central Universities [E022050205]
- State key Laboratory of Electronic Thin Films and Integrated Device [CXJJ201104]
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Three carbazole-triphenylamine-based dyes (D1, D2, D3) are designed. The geometries, electronic structures, and electronic absorption spectra of these dyes are studied by DFT and TD-DFT. The calculated geometries indicate that these dyes are all noncoplanar, which can help to inhibit the close intermolecular pi-pi aggregation effectively. The LUMO and HOMO energy levels of these dyes can be ensuring positive effect on the process of electron injection and dye regeneration. The trend of the calculated HOMO-LUMO gaps nicely compares with the spectral data. The calculated results of these dyes demonstrate that these dyes can be used as potential sensitizers for TiO2 nanocrystalline solar cells. (C) 2011 Elsevier B.V. All rights reserved.
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