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Int. J. Mol. Sci. 2015, 16(11), 27707-27720; doi:10.3390/ijms161126057

The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers

1
Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China
2
State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China
3
Department of Physics, Lanzhou City University, Lanzhou 730070, China
4
College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China
*
Author to whom correspondence should be addressed.
Academic Editor: Francesc Illas
Received: 14 September 2015 / Revised: 26 October 2015 / Accepted: 12 November 2015 / Published: 19 November 2015
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

Dye 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
Keywords: porphyrin derivatives; dye sensitizers; electronic structures; excited state; density functional theory porphyrin derivatives; dye sensitizers; electronic structures; excited state; density functional theory
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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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.

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