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Computational Explanation of the Photovoltaic Cells Properties of the PCBM and PC71BM Derivatives using the Density Functional Theory

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Abstract

Organic photovoltaic cells are electronic devices that convert sunlight into electricity. To this end, the number of studies on organic photovoltaic cells (OVCs) is growing, and this trend is expected to continue. Computational studies are still needed to verify and prove the capability of CVOs, specifically the nanometer molecule PCBM, based on successful experimental results. In this paper, we present a theoretical and computational investigation of PCBM and PC71BM derivatives using the DFT method. On this basis, we employ independent and time-dependent density theories. HOMO, LUMO and GAPH-L energies, ionization potentials and electronic affinity are determined and found to be in agreement with experiments. Using DFT theory based on B3LYP and M062X methods with bases 6-31G (d,p) and 6-311G (d), calculations show that the most efficient acceptors are presented in the group of PC71BM derivatives and are in substantial agreement with experiments. The geometries of the structures are optimized by Gaussian 09.

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  1. Laboratory of Applied Thermodynamics and Molecular Modeling no. 53, Department of Chemistry, Faculty of Science, University A. Belkaïd, B. P. 119, 13000, Tlemcen, Algeria

    Zair Mohammed El Amine & Hafida Chemouri

  2. High School in APPLIED Sciences of Tlemcen, ESSA-Tlemcen BP 165 RP Bel Horizon, 13000, Tlemcen, Algeria

    Hafida Chemouri

  3. University of Picardie Jules Verne, ITU, 80025, Amiens Cedex 1, France

    Derbal Habak Hassina

  4. Department of Physics, Engineering Physics and Astronomy, Department of Chemistry, Queen’s University, ONK7L-3N6, Kingston, Canada

    Jean Michel Nunzi

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El Amine, Z.M., Hassina, D.H., Chemouri, H. et al. Computational Explanation of the Photovoltaic Cells Properties of the PCBM and PC71BM Derivatives using the Density Functional Theory. Theor Found Chem Eng 57, 1627–1639 (2023). https://doi.org/10.1134/S0040579523330138

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