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Iodinated AlIII-Based Phthalocyanines are Promising Sensitizers for Dye-Sensitized Solar Cells; A Theoretical Comparison Between ZnII, MgII, and AlIII-Based Phthalocyanine Sensitizers

Authors

  • Li-Na Yang,

    1. Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86) 01-6891-1354
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  • Zhu-Zhu Sun,

    1. Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86) 01-6891-1354
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  • Prof. Shi-Lu Chen,

    Corresponding author
    1. Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86) 01-6891-1354
    • Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86) 01-6891-1354

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  • Prof. Ze-Sheng Li

    Corresponding author
    1. Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86) 01-6891-1354
    2. The Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080 (China)
    • Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86) 01-6891-1354

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Abstract

To design efficient dyes for dye-sensitized solar cells (DSSCs), using a Zn-coordinated phthalocyanine (TT7) as the prototype, a series of phthalocyanine dyes (Pcs) with different metal ions and peripheral/axial groups have been investigated by means of density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Computational results show that the iodinated Al-based dye with a peripheral amino group (Al-I-NH2-Pc) exhibits the largest redshift in the maximum absorbance (λmax). In addition, Al-based dyes have appropriate energy-level arrangements of frontier orbitals to keep excellent balance between electron injection and regeneration of oxidized dyes. Further, it has been found that the intermolecular π-staking interaction in Al-I-Pc molecules is weaker than the other metal-based Pcs, which may effectively reduce dye aggregation on the semi-conductor surface. All these results suggest iodinated Al-based Pcs (Al-I-Pcs) to be potentially promising sensitizers in DSSCs.

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