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Analysis of the role of A-cations in lead-free A3SbI3 (A = Ba, Sr, Ca) perovskite solar cells

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Abstract

Recently, the solar energy sector has been greatly interested in lead (Pb)-free inorganic halide perovskites due to their remarkable mechanical, optical, electronic, and structural characteristics. Our study comprehensively assessed these attributes in cubic A3SbI3(A = Ba, Sr, Ca) perovskite materials via first principles density functional theory (FP-DFT) and SCAPS-1D simulation. These materials, similar to lead-free inorganic metal halide perovskites, demonstrated favorable tolerance factors, direct bandgaps, mechanical robustness, minimal losses, and high absorption coefficients. We aimed to explore how A-cation size influences their properties and solar cell performance, enabling effective comparisons. We systematically investigated novel A3SbI3-based structures with tin (IV) sulfide (SnS2) buffers, varying layer thickness, doping density, and defect density to evaluate photovoltaic (PV) capabilities. The Ba3SbI3 absorber exhibited the highest power conversion efficiency (PCE) at 30.26% with JSC of 44.24 mA/cm2, FF of 85.65%, and VOC of 0.80 V, while Sr3SbI3 and Ca3SbI3 absorbers achieved PCE of 26.93% and 20.87%, respectively, with corresponding JSC of 34.5 and 21.87 mA/cm2, FF of 86.90% and 85.85%, and VOC of 0.90 and 1.11 V. Our A3SbI3-based solar cell structures offer innovative alternatives to conventional designs.

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Data availability

All data and code are available in this link: https://doi.org/10.5281/zenodo.10562950.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University, Saudi Arabia, for funding this work through Research Groups Program under grant number R.G.P.2: 270/44.

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Authors and Affiliations

  1. Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur, 5400, Bangladesh

    Md. Harun-Or-Rashid, Md. Azizur Rahman & Md. Ferdous Rahman

  2. Department of Chemistry, College of Science, King Khalid University, 61413, Abha, Saudi Arabia

    Lamia Ben Farhat & Ameni Brahmia

  3. College of Remote Sensing and Geophysics, Al-Karkh University of Science, Al-Karkh Side, Haifa St. Hamada Palace, Baghdad, 10011, Iraq

    Mustafa K. A. Mohammed

  4. Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbès, Algeria

    Ahmed Azzouz-Rached

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MFR involved in conception, experimental design, carrying out measurements, manuscript composition, methodology, software, Validation, formal analysis, visualization, investigation, data Curation, supervision, and writing—original draft. MHOR involved in experimental design, carrying out measurements, manuscript composition, data Curation, software, formal analysis, and writing—original draft. LBF, AB, MKAM, MAR, AAR involved in manuscript composition, software, formal analysis, and writing—original draft.

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Correspondence to Md. Ferdous Rahman.

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Harun-Or-Rashid, M., Farhat, L.B., Brahmia, A. et al. Analysis of the role of A-cations in lead-free A3SbI3 (A = Ba, Sr, Ca) perovskite solar cells. J Mater Sci 59, 6365–6385 (2024). https://doi.org/10.1007/s10853-024-09579-4

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