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Investigation of structural, electronic, optical and elastic properties of Li-based halide perovskites LiXCl3 (X = Ca, Ba) via DFT computations

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Abstract

First-principles calculations using Density Functional Theory (DFT) and the Wien2k package are used to analyze the structural, electrical, optical, and elastic characteristics of Li-based chloride perovskites LiXCl3 (X = Ca, Ba). The structural analysis demonstrates that these compounds are stable and have the space group pm-3m (no. 221). The calculations show that these materials possess an indirect band gap. For elastic properties, the Pugh’s ratio (compound ductility), elastic constants, anisotropy factor, Poisson’s ratio, and bulk modulus are analyzed. In 0–30 eV energy range, optical parameters such as dielectric function, extinction coefficient, reflectivity, absorption coefficient, refractive index, and optical conductivity, are measured. Optical properties, i.e. dielectric function, extinction coefficient, refractive index, absorption coefficient, reflectivity and optical conductivity, are evaluated in 0–30 eV energy range. The calculations show that these materials possess large band gap and are structurally anisotropic, making these better candidates for scintillator applications.

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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.2/352/44. Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R65), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

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

    Ali Algahtani & Vineet Tirth

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

    Ali Algahtani & Vineet Tirth

  3. Department of Physics, Government Post Graduate College Karak, Karak, 27200, Pakistan

    Abdullah

  4. Department of Physics, Bacha Khan University Charsadda, Charsadda, Pakistan

    Amina

  5. Department of Electrical Engineering, College of Engineering, Qassim University, Unaizah, Saudi Arabia

    A. M. Quraishi

  6. Department of Physical Sports Sciences, College of Sports Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia

    Amnah Mohammed Alsuhaibani

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

    Moamen S. Refat

  8. Department of Physics, Riphah International University, Islamabad, 44000, Pakistan

    Abid Zaman

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  1. Ali Algahtani
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  2. Abdullah
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  3. Amina
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  4. Vineet Tirth
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  5. A. M. Quraishi
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  6. Amnah Mohammed Alsuhaibani
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  7. Moamen S. Refat
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  8. Abid Zaman
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Contributions

This work was carried out in collaboration among all authors. Abdullah, Amina and AZ: Investigation, Software, formal analysis, visualization, writing—original draft, writing review & editing, VT and AA: conceptualization, investigation, analysis, writing original draft, review and editing, AMQ, AMA and MSR: conceptualization, review and editing.

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Correspondence to Amina or Abid Zaman.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Algahtani, A., Abdullah, Amina et al. Investigation of structural, electronic, optical and elastic properties of Li-based halide perovskites LiXCl3 (X = Ca, Ba) via DFT computations. Opt Quant Electron 56, 521 (2024). https://doi.org/10.1007/s11082-023-06193-7

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