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Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study

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Abstract

The organic solar cells (OSCs) have been increasingly attractive due to their environmental issues, flexibility, economic advantages, designing and productions. First generation of these systems was commonly based on the fullerene structures. In this work, four donor–acceptor (D–A) systems using Sc-doped BN layer as the non-fullerene acceptor and alpha-sexithiophene as donor were investigated, and the efficiency of OSCs was assessed by application of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculation methods. The results show that the systems were the superior by the highest and longest charge transfer from donor (D) to acceptor (A). According to the obtained results, two systems could just be applied as OSCs, which the highest anticipated voltage was 2.3 eV in them. Furthermore, the effective absorption range was about 100 nm in photoinduced electron transfer (PET) or charge transfer process at the end of ultraviolet (UV) region.

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Acknowledgements

The authors have acknowledged the Theoretical and Computational Research Center of Chemistry Faculty of the Razi University of Kermanshah-Iran.

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Authors and Affiliations

  1. Department of Organic Chemistry, Faculty of Chemistry, University of Kurdistan, Sanandaj, Kurdistan Province, Iran

    Mahbobeh Naderi Namivandi & Mohammad Ghadermazi

  2. Department of Organic Chemistry, Faculty of Chemistry, Razi University, P. O. Box: 67149-67346, Kermanshah, Iran

    Avat Arman Taherpour

  3. Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

    Morteza Jamshidi

Authors
  1. Mahbobeh Naderi Namivandi
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  2. Avat Arman Taherpour
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  3. Mohammad Ghadermazi
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  4. Morteza Jamshidi
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Correspondence to Avat Arman Taherpour.

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Namivandi, M.N., Taherpour, A.A., Ghadermazi, M. et al. Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study. J IRAN CHEM SOC 18, 2271–2282 (2021). https://doi.org/10.1007/s13738-021-02188-x

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  • DOI: https://doi.org/10.1007/s13738-021-02188-x

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