The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
AbstractDye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the porphyrin-free-base units in the π conjugation of DTBC in order to study the effect of porphyrin-free-base in the modification of electronic structures and related properties. The calculated results indicate that, the extension of the conjugate bridge with the porphyrin-free-base unit results in elevation of the highest occupied molecular orbital (HOMO) energies, decrease of the lowest unoccupied molecular orbital (LUMO) energies, reduction of the HOMO-LUMO gap, red-shift of the absorption bands, and enhancement of the absorbance. The free energy changes demonstrate that introducing more porphyrin-free-base units in the conjugate bridge induces a faster rate of electron injection. The transition properties and molecular orbital characters suggest that the different transition properties might lead to a different electron injection mechanism. In terms of electronic structure, absorption spectra, light harvesting capability, and free energy changes, the designed DTBC-TP is a promising candidate dye sensitizer for DSSCs. View Full-Text
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Li, X.-Y.; Zhang, C.-R.; Wu, Y.-Z.; Zhang, H.-M.; Wang, W.; Yuan, L.-H.; Yang, H.; Liu, Z.-J.; Chen, H.-S. The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers. Int. J. Mol. Sci. 2015, 16, 27707-27720.
Li X-Y, Zhang C-R, Wu Y-Z, Zhang H-M, Wang W, Yuan L-H, Yang H, Liu Z-J, Chen H-S. The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers. International Journal of Molecular Sciences. 2015; 16(11):27707-27720.Chicago/Turabian Style
Li, Xing-Yu; Zhang, Cai-Rong; Wu, You-Zhi; Zhang, Hai-Min; Wang, Wei; Yuan, Li-Hua; Yang, Hua; Liu, Zi-Jiang; Chen, Hong-Shan. 2015. "The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers." Int. J. Mol. Sci. 16, no. 11: 27707-27720.