DFT Study on Geometric and Electronic Structures Properties of Dye Sensitizers

Abstract:

A series of porphyrin sensitizers with different central metal ions (PMn, PFe, PCo, PNi, PCu, and PZn) have been studied based on density functional theory (DFT). The geometric structure of the dyes was optimized and the frontier molecular orbital were calculated. The result shows that the LUMO levels of PFe, PNi and PZn were much lower than that of PMn, PCo and PCu, which suggest a lower energy barrier for electron transfer from the donor to the acceptor tunneling. Furthermore, the energy gap of HOMO and LUMO for PFe was only 0.81 eV, it indicates a significant red shift of the absorption spectrum. The LUMO of PMn, PNi, PCu and PZn were mainly decocalized on the porphyrin core and the bridge moiety, which was beneficial to electronic transport.

• Periodical: Applied Mechanics and Materials (Volume 748)
• Pages: 197-200
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.748.197
• Online since: April 2015
• Authors: Mei Juan Cao, Zhi Cheng Sun, Lu Hai Li*, Yuan Bin She, Zuo Lin Yang, Tian Yue Wu
• Keywords: DFT, Dye-Sensitized Solar Cells, Electronic Spectroscopy, Photosentitizers, Porphyrin

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