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The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach

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Abstract

In the twenty-first century, a key focus is the search for materials that hold promise for energy generation and storage. Solar energy, with its abundant availability and minimal impact on the environment, stands out as one of the most important renewable energy sources. Metal halide perovskites have emerged as a fascinating group of materials that offer significant advantages for various photovoltaic and optoelectronic applications. The calculated "τ" values for AgBeX3 (X = F and Cl) metal halide perovskites are found to be 1.007 for AgBeF3 and 0.9 for AgBeCl3, indicating the stability of both materials in the cubic perovskite structure. The band structure and density of states reveal a strong correlation in the electronic properties, indicating that AgBeCl3 is an indirect large band gap semiconductor with a band gap of 3.25 eV from M–Γ. On the other hand, AgBeF3 is an insulator with an indirect band gap of 4.25 eV from X–Γ. Both the AgBeX3 (X = F and Cl) metal halide perovskite compounds were subjected to mechanical analysis, revealing their ductile nature, stability, resistance to scratching, and anisotropic properties. The comprehensive examination of the optical properties reveals that these metal halide perovskites exhibit exceptional characteristics, making them highly suitable for a diverse array of optoelectronic applications. Their unique optical and electronic properties position them as an excellent material family for various optoelectronic devices. Based on the findings from the research, we recognize the potential applications of these selected materials in energy generation and storage devices.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia for funding this work through the Large Groups Project under grant number RGP.2/499/44. The authors would like to thank Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R9), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia for supporting this project.

Funding

Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia through the Large Groups Project under grant number RGP.2/499/44.

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Authors and Affiliations

  1. Institute of Condensed Matter and Material Physics Department of Physics, Peking University, Beijing, 100871, People’s Republic of China

    Mudasser Husain

  2. Department of Physics, University of Lakki Marwat, Lakki Marwat, KPK, 28420, Pakistan

    Nasir Rahman, Rajwali Khan & Mohammad Sohail

  3. Department of Physics, College of Sciences and Arts in Mahayel Asir, King Khalid University, Abha, Saudi Arabia

    Nourreddine Sfina

  4. Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Département de Physique, Faculté Des Sciences de Monastir, Université de Monastir, Avenue de l’Environnement, 5019, Monastir, Tunisia

    Nourreddine Sfina

  5. Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia

    Nora Hamad Al-Shaalan

  6. Department of Chemistry, College of Science, Taif University, P.O. Box 11099, 21944, Taif, Saudi Arabia

    Sarah Alharthi

  7. Center of Advanced Research in Science and Technology, Taif University, P.O. Box 11099, 21944, Taif, Saudi Arabia

    Sarah Alharthi & Mohammed A. Amin

  8. Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, P.O. Box 80216, 21589, Jeddah, Saudi Arabia

    Saif A. Alharthy

  9. King Fahd Medical Research Center, King Abdulaziz University, P.O. Box 80216, 21589, Jeddah, Saudi Arabia

    Saif A. Alharthy

  10. Mechanical Engineering Department, College of Engineering, King Khalid University, 61421, Abha, Asir, Saudi Arabia

    Vineet Tirth

  11. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, 61413, Guraiger, Abha, Asir, Saudi Arabia

    Vineet Tirth

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

    Ahmed Azzouz-Rached

  13. Department of Physics, Abdul Wali Khan University, Mardan, KPK, Pakistan

    Shaukat Ali Khattak

  14. Department of Physics, Kohat University of Science and Technology, Kohat, Pakistan

    Muhammad Yaqoob Khan

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  1. Mudasser Husain
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Contributions

MH, NR, NS, NHA-S, SA, SAA, wrote the main manuscript. MAA, VT, RK, MS, prepared figures and wrote results and discussion. AA-R, SAK and MYK reviewed the manuscript.

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Correspondence to Mudasser Husain or Nasir Rahman.

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Husain, M., Rahman, N., Sfina, N. et al. The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach. Opt Quant Electron 55, 920 (2023). https://doi.org/10.1007/s11082-023-05187-9

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