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Investigating the effect of π-configurations and methoxy substitution on donor and π- spacers based dyes for dye-sensitized solar cell applications–computational approach

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Abstract

Triphenylamine and methoxy substituted triphenylamine-based dyes are examined by density-functional theory and time-dependent density-functional theory. The designed dyes' optical, spectroscopic, and electrochemical properties were investigated for dye-sensitized solar cell applications. The optimized geometries have significantly the highest occupied molecular orbital and lowest unoccupied molecular orbital values for the better electron injection and regeneration process. The electronic absorption spectrum analysis shows the better adsorption region from UV–Visible to near IR in all the designed dyes. The natural bond orbital and frontier molecular orbital analysis reveals that the electron-donating ability, accepting ability, and intramolecular charge transfer occur in dyes. The methoxy substitution in the donor and π-spacer positions enhances the optical, spectroscopic, and electrochemical properties. In this present work, we identified that the methoxy substituted donor has a higher absorption maximum (λmax), good charge separation, better intramolecular charge transfer, and significant electrochemical properties. This work reveals that the position of the π-spacer subunit and methoxy substitution in the donor and π-spacer plays a major role in designing efficient dyes for dye-sensitized solar cells. The group-II (TPCT-7, TPCT-8, TPCT-9, TPCT-10, TPCT-11 and TPCT-12) and configuration-5 (TPCT-5, TPCT-11, TPCT-17 and TPCT-23) dyes are more efficient for dye-sensitized solar cell application, particularly TPCT-11 is more efficient.

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Acknowledgements

One of the authors, R. Anandha Krishnan gratefully acknowledges Sri Siva Subramaniya Nadar College of Engineering for providing research facility and fellowship support.

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Authors and Affiliations

  1. SSN Research Centre, Department of Physics, Sri Sivasubramaniya Nadar College of Engineering, Kalavakkam, Chennai, Tamilnadu, 603110, India

    R. Anandha Krishnan, R. Govindaraj, Muthu Senthil Pandian & P. Ramasamy

  2. Department of Chemistry, Sri Kaliswari College, Sivakasi, Tamilnadu, 626130, India

    P. Pounraj

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  1. R. Anandha Krishnan
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  2. P. Pounraj
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  3. R. Govindaraj
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  4. Muthu Senthil Pandian
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  5. P. Ramasamy
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Correspondence to R. Anandha Krishnan.

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Krishnan, R.A., Pounraj, P., Govindaraj, R. et al. Investigating the effect of π-configurations and methoxy substitution on donor and π- spacers based dyes for dye-sensitized solar cell applications–computational approach. Res Chem Intermed 48, 1877–1906 (2022). https://doi.org/10.1007/s11164-022-04698-6

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  • DOI: https://doi.org/10.1007/s11164-022-04698-6

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