A Theoretical Study on Photosensitizers of Solar-Energy Cell: Transition Metal Carboxyphthalocyanine Complexes

Abstract:

Transition metal phthalocyanine complexes have been applied in the dye-sensitized solar cells (DSSCs), owing to their high absorbance coefficient in red-light region, good thermodynamic stability and facile synthesis. Structures of carboxyphthalocyanine complexes containing zinc, cadmium and mercury were optimized using the B3LYP functional. The M-N distances (M = Zn, Cd and Hg) were calculated to be 2.03, 2.12 and 2.16 Å, respectively. On the basis of these geometries, the electronic spectra in ethanol were predicted at the time-dependent density functional theory (TD-DFT) level. It was shown that the variation of Zn→Cd→Hg changes the transition nature of lower-energy absorption, but slightly affects the excitation energies. In addition, the effects of basis sets (Lan2DZ and SDD), solvent-effect models (PCM and CPCM) and solvents (ethanol and methanol) on absorption spectra were discussed in detail.

• Periodical: Advanced Materials Research (Volumes 415-417)
• Pages: 1287-1290
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.415-417.1287
• Online since: December 2011
• Authors: Li Chun Xuan, Yuan Ru Guo, Qing Jiang Pan
• Keywords: Carboxyphthalocyanine Photosensitizer, DSSC, Electronic Spectra, TD-DFT

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