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Revealing the remarkable structural, electronic, elastic, and optical properties of Zn-based fluoropervskite ZnXF3 (x = Sr, Ba) employing DFT

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Abstract

Materials with versatile physical properties are essential for contemporary physical society, especially in electronics, renewable energy, transportation, medicine, and more. This intact capability holds the potential for a revolutionary shift towards environmentally friendly renewable energy sources. Consequently, the exploration of materials that encompass multiple functions becomes highly imperative. This study is concentrated on comprehending the physical characteristics of elastic and optoelectronic materials to propose novel, highly efficient materials suitable for photovoltaic device applications. Within this paper, the fundamental study of fluoroperovskite properties in the context of density functional theory is undertaken, employing the full potential linearized augmented plane wave approach. Specifically, fluoroperovskite ZnXF3 (X = Sr, Ba) is scrutinized concerning its structural, electronic, optical, and elastic attributes. The optimized crystal structural parameters for both compounds are determined as 4.41 Å for ZnSrF3 and 4.52 Å for ZnBaF3, employing the Birch-Murnaghan fitting approach for the unit cell energy versus unit cell volume. All fundamental physical properties are subsequently calculated using these optimized lattice constants. To address strongly correlated electron systems, the recently developed Modified Beck-Johnson potential is employed in this research. The tolerance factor “τ” is computed for both materials, yielding values of 0.98 for ZnSrF3 and 0.86 for ZnBaF3, affirming the structural stability of these perovskite crystal structures. The analysis of electronic properties reveals that both compounds exhibit a metallic behavior, for ZnXF3 (X = Sr, Ba) fluoroperovskites. Furthermore, the research explores the potential of these selected compounds by computing their optical properties within the energy range of 0–14 eV for incident photons, with a focus on potential optoelectronic applications. Additionally, mechanical properties for both materials are assessed using the IRelast package, with results indicating that ZnXF3 (X = Sr, Ba) fluoroPerovskites are mechanically stable, resistant to abrasion, ductile, and anisotropic. The precision and accuracy of the reported findings provide strong support for the potential applications of zinc-based ZnXF3 (X = Sr, Ba) fluoroperovskites in photovoltaic and modern semiconductor industries.

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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 the grant number RGP.2/545/44.

Funding

Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia through the Large Groups Project under the grant number RGP.2/545/44.

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Authors and Affiliations

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

    Wasi Ullah, Rafia Nasir, Mudasser Husain, Nasir Rahman & Qazi Humayun

  2. Department of Physics, Riphah International University, Lahore Campus, Lahore, 05499, Pakistan

    Hamid Ullah

  3. Department of Physics, College of Sciences and Arts in Mahayel Asir, King Khalid University, 62217, Abha, Saudi Arabia

    Nourreddine Sfina

  4. Department of Physics, Faculty of Science and Humanities, Shaqra University, P. O. Box 1040, 11911, Ad-Dawadimi, Saudi Arabia

    Muawya Elhadi

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

    Azzouz Ahmed Rached

  6. Department of Applied Physical & Material Sciences, University of Swat, Swat, 19200, Pakistan

    Amin Ur Rashid

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

    Vineet Tirth

  8. Centre for Engineering and Technology Innovations, King Khalid University, 61421, Abha, Asir, Saudi Arabia

    Vineet Tirth

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

    Afraa Alotaibi

  10. Department of Physics, University of Peshawar, Peshawar, KPK, Pakistan

    Akhlaq Hussain

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  1. Wasi Ullah
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Correspondence to Mudasser Husain or Nasir Rahman.

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Ullah, W., Nasir, R., Husain, M. et al. Revealing the remarkable structural, electronic, elastic, and optical properties of Zn-based fluoropervskite ZnXF3 (x = Sr, Ba) employing DFT. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03146-y

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