Application of Long-Range-Corrected Density Functional in Zinc Porphyrin for Dye-Sensitized Solar Cells

Abstract:

In this work, we applied quantum chemical techniques (DFT and TD-DFT) to assess which level of theory is appropriate for calculating the ground- and excited-state structures of ZnP. The result of geometrical optimization of ZnP demonstrates that wB97XD can be an excellent method giving similar results with the experiment. However for TD-DFT calculations, TD-LC-wPBE/6-31G* was needed to replicate the optical transitions in toluene solution.

• Periodical: Advanced Materials Research (Volume 322)
• Pages: 120-124
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.322.120
• Online since: August 2011
• Authors: Yi Dan Zhao, Yi Liao
• Keywords: Absorption Spectra, LC-TDDFT, Porphyrin

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