Application of Long-Range-Corrected Density Functional in Zinc Porphyrin for Dye-Sensitized Solar Cells
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.
Helen Zhang and David Jin
Y. D. Zhao and Y. Liao, "Application of Long-Range-Corrected Density Functional in Zinc Porphyrin for Dye-Sensitized Solar Cells", Advanced Materials Research, Vol. 322, pp. 120-124, 2011