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Theoretical insight into electronic and photoelectrochemical properties of orcein dyes relevant to dye-sensitized solar cells

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Abstract

Electronic and photoelectrochemical properties of the natural dyes α-, β-, and γ-orceins, related to the performance of dye-sensitized solar cells, were studied by density functional theory (DFT) and time-dependent TDDFT at the B3LYP/6-31+G(d) level. The integral equation formalism-polarizable continuum model (IEFPCM) was employed for solvation effect. The computational results show that all eight orcein dyes can be suggested for use as a photosensitizer in DSSC due to their matching electronic energy LUMO and HOMO levels for the conduction band edge of TiO2 and the oxidation potential of I−/I3 − electrolyte, respectively. The β-AOI and γ-AIO possess the best computed parameters related to photochemical properties such as excited state oxidation potential, electron injection force, and photoinduced electron transfer and also open-circuit voltage among the other dyes.

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Acknowledgments

This work was financially supported by the National Research University Project, Khonkaen University through research Grant No. PD.55501. Faculty of Engineering, Khonkaen Campus and Institute of Research and Development, Rajamangala University of Technology Isan, were acknowledged for partially financial support. Dr. Nawee Kungwan was acknowledged for the proof reading.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Engineering, Rajamangala University of Technology Isan, Khonkaen Campus, Khonkaen, 40000, Thailand

    Wichien Sang-aroon

  2. Solar and Wind Energy Research Laboratory (SWERL), Department of Physics, Faculty of Science, Thaksin University, Songkla, 90000, Thailand

    Kantima Kunmuak

  3. Integrated Nanotechnology Research Center, Department of Physics, Faculty of Science, Khonkaen University, Khonkaen, 40002, Thailand

    Sarawut Tontapha, Phromphak Chaiamornnugool, Samarn Saekow & Vittaya Amornkitbamrung

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  1. Wichien Sang-aroon
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  2. Kantima Kunmuak
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  3. Sarawut Tontapha
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  4. Phromphak Chaiamornnugool
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  6. Vittaya Amornkitbamrung
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Correspondence to Wichien Sang-aroon or Vittaya Amornkitbamrung.

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Sang-aroon, W., Kunmuak, K., Tontapha, S. et al. Theoretical insight into electronic and photoelectrochemical properties of orcein dyes relevant to dye-sensitized solar cells. Monatsh Chem 145, 1529–1537 (2014). https://doi.org/10.1007/s00706-014-1237-2

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  • DOI: https://doi.org/10.1007/s00706-014-1237-2

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