期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 118, 期 -, 页码 564-571出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.09.020
关键词
Molecule design; Density functional theory; Orbital energy level; Electronic absorption spectra; Dye-sensitized solar cells
类别
资金
- National Basic Research Program of China [2011CBA00701]
- National High Technology Research and Development Program of China [2011AA050510]
- National Natural Science Foundation of China [21171084]
- Returned Overseas Researcher Foundation from the Ministry of Education
- Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province
- Tai-Shan Scholar Research Fund
Alkyne bridged porphyrins have been proved very promising sensitizers for dye-sensitized solar cells (DSSCs) with the highest photo-to-electric conversion efficiencies of 11.9% solely and 12.3% co-sensitized with other sensitizers achieved. Developing better porphyrin sensitizers with wider electronic absorption spectra to further improve the efficiencies of corresponding solar cells is still of great significance for the application of DSSCs. A series of triphenyl zinc porphyrins (ZnTriPP) differing in the nature of a pendant acceptor group and the conjugated bridge between the porphyrin nucleus and the acceptor unit were modeled and their electronic and spectral properties calculated using density functional theory. As compared with each other and the experimental results of the compounds used in DSSCs previously, the molecules with a relatively longer conjugative linker and a strong electron-withdrawing group such as cyanide adjacent to the carboxyl acid group seem to provide wider electronic absorption spectra and higher photo-to-electric conversion efficiencies. The dye candidates ZnTriPPE, ZnTriPPM, ZnTriPPQ ZnTriPPR and ZnTriPPS designed in the current work were found promising to provide comparable photo-to-electric conversion efficiencies to the record 11.9% of the alkyne bridged porphyrin sensitizer YD2-o-C8 reported previously. (C) 2013 Elsevier B.V. All rights reserved.
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