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Theoretical Study on Factors Influencing the Efficiency of D–π′–A′–π–A Isoindigo-Based Sensitizer for Dye-Sensitized Solar Cells

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Abstract

We investigated metal-free dyes based on isoindigo by performing density functional theory and Time-dependent density functional theory calculations to improve the efficiency of dye-sensitized solar cells. The D–π′–A′–π–A organic dyes (TIDP and TIDT) used triphenylamine as donor, thiophene as the π′-linker between the donor and auxiliary acceptor, and a phenyl or thiophene ring as the π-linker between the auxiliary acceptor and acceptor. TIDP and TIDT exhibit good charge-transfer properties. The TIDP-based device provides better device performance with a PCE of 4.11%. Calculated results reveal that the phenyl ring directly linking the auxiliary acceptor and acceptor causes a small tilt angle in the TiO2–adsorped dye, resulting in enhanced electron-injection rates, more efficient packing of adsorbed dye molecules, and slow charge recombination at the TiO2 surface. The performance of the TIDT-based device (η = 2.46%), arises from decreased electron-injection rates and fast charge recombination caused by the large dihedral angle of the adsorbed dye. This research identifies a potential π′-linker group and reveals the influence of the π-linker on photovoltaic performance in organic dyes.

Graphic Abstract

The phenyl ring directly linking the auxiliary acceptor and acceptor causes a smaller tilt angle in the TiO2-absorbed dye compared to thiophene ring resulting in enhanced electron-injection rates with increasing short-circuit current density (Jsc) as well as slow charge recombination at the TiO2 surface with increasing open-circuit voltage (Voc).

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Authors and Affiliations

  1. Department of Chemistry and Center of Excellence for Innovation in Chemistry, Center for Organic, Electronic, and Alternative Energy, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand

    Sarinya Hadsadee, Tinnagon Keawin & Siriporn Jungsuttiwong

  2. Department of Material Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong, 21201, Thailand

    Vinich Promarak & Taweesak Sudyoadsuk

  3. Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai, 50200, Thailand

    Nawee Kungwan

  4. Center of Excellence in Materials Science and Technology, Chiang Mai University, Chiang Mai, 50200, Thailand

    Nawee Kungwan

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  1. Sarinya Hadsadee
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Hadsadee, S., Promarak, V., Sudyoadsuk, T. et al. Theoretical Study on Factors Influencing the Efficiency of D–π′–A′–π–A Isoindigo-Based Sensitizer for Dye-Sensitized Solar Cells. J. Electron. Mater. 49, 318–332 (2020). https://doi.org/10.1007/s11664-019-07777-4

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