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Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20

Authors

  • Jie Chen,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People's Republic of China
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  • Jian Wang,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People's Republic of China
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  • Fu-Quan Bai,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People's Republic of China
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  • Qing-Jiang Pan,

    1. Key Laboratory of Functional Inorganic Material Chemistry of Education Ministry, School of Chemistry & Materials Science, Heilongjiang University, Harbin 150080, People's Republic of China55
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  • Hong-Xing Zhang

    Corresponding author
    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People's Republic of China
    • State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People's Republic of China
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Abstract

Special efforts were devoted to improve the absorption behavior of AR20 in visible region. Density functional theory (DFT)-based approaches were applied to explore the electronic structure properties of AR20 and its derivatives. Time-dependent DFT results indicate that the ancillary ligand controls the molecular orbital (MO) energy levels and masters the absorption transition nature. The deprotonation of anchoring ligand not only affects the frontier MO energy levels but also determines the energy gaps of highest occupied MO–lowest unoccupied MO (LUMO) and LUMO–LUMO+1. Introducing thiophene groups into ancillary ligands would enhance the efficiency of the final dye-sensitized solar cell (DSSC). The absorption intensity of the thiophene substituted derivatives of AR20 is irrelevant with environment circumstance change, such as pH value. This special nature prognosticates the thiophene-substituted derivatives of AR20 which would have a broad application in DSSC. © 2012 Wiley Periodicals, Inc.

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