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Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

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Abstract

Meeting the requirements and developments of modern society will be unachievable without a sustainable source of energy. However, dye sensitized solar cell (DSSC) has been found worthy to produce reliable energy source. Recently, researchers have inputted great effort toward the modulation of organic dyes to achieve highly efficient dye sensitizers for solar cell purposes. Herein, D-π-A architectural design was employed to generate ten phenoxazine-based dye engineered with five different thiophene π-linkers and two acceptor units. Density functional theory (DFT) and time-dependent DFT were used to optimize the molecules in order to cognize their intramolecular charge transport, optoelectronic properties, light-harvesting efficiency (LHE) and open-circuit voltage (Voc). DFT conceptual was engaged to elucidate the chemical reactivity parameters of the photosensitizers. Among the π-linkers employed, 2,6-diethenylbisthieno[3,2-b:2′,3′-d]thiophene (D3) remarkably improved the intramolecular charge transfer, thus generated an exceptional HOMO/LUMO energy gap (Eg), strong bathochromic shift, suitable LHE and notable Voc. The qualities of the dyes were further enhanced by replacing 2-cyano-2-pyran-4-ylidene-acetic acid with cyanoacrylic acid acceptor moiety. Comparison of these systems with other reported molecules reveals that majority of the simulated poses improved properties that are recommendable for solar cells applications.

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Acknowledgements

The contributions of staff from the Department of Chemistry, Federal University of Agriculture, Abeokuta, Ogun State, Nigeria, are well appreciated. Authors thank the Department of Pure and Applied Chemistry, LAUTECH, Ogbomoso, for the provision of facilities to carry out the research.

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Authors and Affiliations

  1. Department of Chemistry, Federal University of Agriculture, Abeokuta, P.M.B. 2240, Nigeria

    Samson Olusegun Afolabi, Olubunmi Kolawole Akiode & Mopelola Abidemi Idowu

  2. Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria

    Banjo Semire

  3. Department of Chemistry, Nigeria Army University, Borno State, Biu, Nigeria

    Olubunmi Kolawole Akiode

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  1. Samson Olusegun Afolabi
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  2. Banjo Semire
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  3. Olubunmi Kolawole Akiode
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  4. Mopelola Abidemi Idowu
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Correspondence to Samson Olusegun Afolabi or Mopelola Abidemi Idowu.

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Afolabi, S.O., Semire, B., Akiode, O.K. et al. Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes. Theor Chem Acc 141, 22 (2022). https://doi.org/10.1007/s00214-022-02882-w

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