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The electronic structures and charge transfer properties of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins as dye-sensitized solar cell skeleton

Authors

  • Dongdong Qi,

    1. Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry, University of Science and Technology Beijing, Beijing, China
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  • Jianzhuang Jiang

    Corresponding author
    1. Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry, University of Science and Technology Beijing, Beijing, China
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Abstract

The p-π conjugation of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins is clarified on the basis of density functional theory studies. When carbonyl/thionyl is introduced, π bonds on the molecular skeleton become strong–weak alternated, and the conjugation transforms from “benzene-type” to “butadiene-type.” The unidirectional photon-induced current associated with the p-π conjugation enables the light-harvesting efficiency of this kind of molecular skeleton reaches 90% in the range of 300–800 nm. Therefore, these compounds are ideal alternative for panchromatic dye-sensitized solar cells. © 2013 Wiley Periodicals, Inc.

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