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Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications

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Abstract

Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of LiXF3 (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and LiHgF3 with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for LiCdF3 and LiHgF3, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes.

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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 Small Groups Project under the grant number RGP.1/88/44.

Funding

Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia through the Small Groups Project under the grant number RGP.1/88/44.

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Authors and Affiliations

  1. Department of Physics, Abdul Wali Khan University, Mardan, 23200, Pakistan

    Aiman Jehan, Aurangzeb Khan & Saima Naz Khan

  2. State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing, 100871, People’s Republic of China

    Mudasser Husain

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

    Nasir Rahman

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

    Vineet Tirth

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

    Vineet Tirth

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

    Nourreddine Sfina

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

    Muawya Elhadi

  8. Department of Physics, Benazir Bhutto Shaheed Women University, Peshawar, Pakistan

    Saima Ahmad Shah

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

    Ahmed Azzouz-Rached

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

    Muhammad Uzair

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  1. Aiman Jehan
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  2. Mudasser Husain
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  8. Ahmed Azzouz-Rached
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  10. Aurangzeb Khan
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Contributions

AJ, MH, NR, VT, and SAS wrote the main manuscript. AAR, MU, AK, and SNK prepared figures, NS and ME helps in revision. All the authors reviewed and revised the manuscript.

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Correspondence to Nasir Rahman or Saima Naz Khan.

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Jehan, A., Husain, M., Rahman, N. et al. Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications. Opt Quant Electron 56, 169 (2024). https://doi.org/10.1007/s11082-023-05750-4

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