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A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

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Abstract

Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.

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Acknowledgements

The authors would like to acknowledge the center for high-performance computing CHPC, South Africa, for providing computational resources for this research project.

Funding

Funding acquisition was provided by the University of Johannesburg, South Africa.

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Authors and Affiliations

  1. Research Centre for Synthesis and Catalysis, Department of Chemical Sciences, University of Johannesburg, Auckland Park, PO Box 524, Johannesburg, 2006, Gauteng, South Africa

    Louis-Charl Cloete Coetzee & Adedapo Sunday Adeyinka

  2. Department of Chemistry, University of South Africa, Private Bag X6, Florida, Roodepoort, Johannesburg, 1710, Gauteng, South Africa

    Nomampondo Magwa

Authors
  1. Louis-Charl Cloete Coetzee
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  2. Adedapo Sunday Adeyinka
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  3. Nomampondo Magwa
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Contributions

Louis-Charl Coetzee: writing original draft. Adedapo Adeyinka: formal analysis and data curation. Nomampondo Magwa: formal analysis.

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Correspondence to Louis-Charl Cloete Coetzee.

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The authors declare no competing interests.

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Coetzee, LC.C., Adeyinka, A.S. & Magwa, N. A theoretical investigation of decorated novel triazoles as DSSCs in PV devices. J Mol Model 27, 353 (2021). https://doi.org/10.1007/s00894-021-04975-y

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