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Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study

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Abstract

Context

The improvement of new organic flavone-based donor-spacer-acceptor (D-π-A) type dye molecules of the 3-(4-hydroxypiperidin-2-yloxy)-7-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one (D1), 7-hydroxy-2-(3,4-dihydroxyphenyl)-3-(piperidin-4-yloxy)-4H-chromen-4-one (D2), and 3-((2-aminopyridin-4-yloxy)methoxy)-7-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one (D3) were successfully designed and synthesized for dye-sensitized solar cells (DSSCs).

Methods

Here, we discuss the synthesis of flavone compounds as well as their photophysical and electrochemical characterization. Using the Gaussian 09w software, the electronic structures and apsorption spectra have been calculated at the B3LYP, B3PW91, CAM-B3LYP, MPW1PW91, PBEPBE, and ωB97XD theory with the 6-311G(d,p) basis sets.

Results

The computed values of the D2 molecule ground state optimized HOMOs-LUMOs energy is well positioned for advantageous charge transfer (CT) into the semiconducting material (TiO2) as well as the electron injection process. With a high power conversion efficiency (PCE) of 3.46% (VOC = 0.718 V, JSC = 7.07 mA cm−2, and FF = 0.68), the D2 compound also demonstrated good photovoltaic (PV) properties.

Conclusion

These findings unequivocally demonstrate that altering the D-π-A metal-free organic material electron-withdrawing capacity is a useful strategy for enhancing the optical and electrical characteristics of the organic PV system.

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Funding

The authors extend their appreciation to the Research Center for Advanced Materials Science (RCAMS), King Khalid University, Saudi Arabia, for funding this work under grant Number: RCAMS/KKU/020–22.

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Authors and Affiliations

  1. Department of Physics, Periyar University, Salem, 636 011, India

    Arunkumar Ammasi, Ragavan Iruthayaraj & Anbarasan Ponnusamy Munusamy

  2. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Mohd Shkir

  3. Department of Physics, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Mohd Shkir

  4. Department of Chemistry and University Center for Research & Development (UCRD), Chandigarh University, NH95, Chandigarh-Ludhiana Highway, Gharuan, Mohali, Punjab, 140413, India

    Mohd Shkir

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  1. Arunkumar Ammasi
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The manuscript was written through contributions of all authors (Arunkumar Ammasi, Ragavan Iruthayaraj, Anbarasan Ponnusamy Munusamy, and Mohd Shkir).

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Ammasi, A., Iruthayaraj, R., Munusamy, A.P. et al. Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study. J Mol Model 29, 45 (2023). https://doi.org/10.1007/s00894-023-05445-3

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