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Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters

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Abstract

The new design of 6,6′-di(thiophen-2-yl)-4,4′-bipyrimidine (DTB)-based organic dyes (TCIT1-TCIT6) for dye-sensitized solar cell (DSSC) application was systematically designed by a donor (D), π-linker, and acceptor (A) design to form the D-π-D-π-A structure. The exchange–correlation (XC) as well as long-range corrected (LC) functionals were utilized to represent these dyes in density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. The TD-CAM-B3LYP approach was perfectly matched the DTB dye. Energy gaps between highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) ranged between 1.73-2.92 eV. Their light-harvesting efficiency (LHE) values ranged between 0.001-0.106 eV with dye TCIT5 with the highest value. The open circuit voltage calculated against the DTB as donor moiety ranged 2.45–3.64 eV with positive values to demonstrate their ON position in their solar devices. All the dyes showed a very short excited-state lifetime ranging between 0.0001-0.0051 ns which showed how easily they can shift from an excited- (fluorescent) to ground-state position. Improved results for DSSCs were provided by the intended dyes in addition to their high horizontal dipole moment (µnormal) and open circuit photovoltage (eVOC). It benefits increased efficiency as a result. The findings of the current theoretical analysis show that all D-π-D-π-A dyes may be suitable sensitizers for DSSC applicability.

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All data generated or analyzed during this study are included in this published article and its supplementary information file.

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Gaussian 09 W and Gauss view 5.1 are used for simulation, and Origin software is used to draw the plots.

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Acknowledgements

The authors are grateful to the University of Gujrat, Gujrat, Pakistan, for accessing the all-research facilities. Authors also express their appreciation to the Deanship of Scientific Research at King Khalid University Saudi Arabia for funding through research groups program under grant number R.G.P. 1/92/43.

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Authors and Affiliations

  1. Department of Chemistry, University of Gujrat, Gujrat, 50700, Pakistan

    Abrar U. Hassan, Sajjad H. Sumrra & Ghulam Mustafa

  2. Department of Chemistry, University of Management and Technology Lahore, C-II, Johar Town, Lahore 5476, Pakistan

    Ayesha Mohyuddin

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

    Muhammad Imran

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

    Muhammad Imran

  5. Department of Chemistry, Division of Science and Technology, University of Education, Township, Lahore, 54770, Pakistan

    Rana F. Mehmood

  6. Department of Chemistry, Emerson University, Multan, Pakistan

    Abrar Mohyuddin

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  1. Abrar U. Hassan
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Contributions

Conceptualization: Sajjad H. Sumrra; methodology: Abrar U. Hassan; formal analysis and investigation: Muhammad Imran; writing—original draft preparation: Abrar Mohyuddin; writing—review and editing: Ayesha Mohyuddin; resources: Rana F. Mehmood.

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Correspondence to Abrar U. Hassan or Sajjad H. Sumrra.

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Hassan, A.U., Sumrra, S.H., Mustafa, G. et al. Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters. Struct Chem 35, 47–64 (2024). https://doi.org/10.1007/s11224-023-02172-6

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