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State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications

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Abstract

The present first principles calculations regarding lead-free double perovskite ceramics X2MgTeO6 (X = Sr, Ba) have discovered their structural, thermal, and thermodynamic stability in the rock-salt phase. The lattice constants were calculated to be in close agreement with experimental values. The dynamical properties were explored in terms of phonon dispersion spectra, vibrational internal energy, Debye temperature, vibrational Helmholtz free energy, lattice thermal conductivity, specific heat, and vibrational entropy. It was found that both perovskites follow the Dulong-Petit law at high temperatures and Debye’s law at low temperatures. The electronic properties revealed the direct band gap nature of both double perovskites, with band gap values of 3.18 eV for Sr2MgTeO6 and 2.42 eV for Ba2MgTeO6. The optical properties predicted that the most active absorption occurs in the ultra violet (UV) region with an absorption coefficient greater than 105 cm−1. Therefore, the X2MgTeO6 double perovskites are proposed for optoelectronic devices operating in the UV region. The positive values of the Seebeck coefficients indicate the p-type conductivity in both ceramics. The values of the figure of merit (0.609 for Sr2MgTeO6 and 0.594 for Ba2MgTeO6 at 800 K) suggest that both ceramics are suitable for thermoelectric-based applications at high temperatures.

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The authors declare that the data supporting the findings of this study are available within the article.

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Acknowledgements

This work was funded by the Researchers Supporting Project Number (RSP2024R243), King Saud University, Riyadh, Saudi Arabia

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Authors and Affiliations

  1. Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat 19130, Khyber Paktunkhwa, Pakistan

    Malak Azmat Ali

  2. Department of Chemistry, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia

    Asma A. Alothman & Saikh Mohammad

  3. Department of Physics, University of Peshawar, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan

    Afzal Khan

  4. ZJU-Hangzhou Global Scientific and Technological Innovation Center, School of Micro-Nano Electronics, Zhejiang University, Zhejiang, 311200, China

    Shakeel Ahmad Khandy

  5. College of Materials Science and Engineering, Jilin University, Changchun, 130012, China

    Muhammad Faizan

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Contributions

MAA: Investigation; visualization; calculations; writing original draft; Methodology; conceptualization; review and editing, Supervision, AAA: calculations; Software; Methodology; Investigation; review and editing; Resources, MM: calculations; Software; Methodology; Investigation; review and editing; Resources, AK: Visualization; review and editing, SAK: calculations; Software MF: Visualization; Software.

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Ali, M.A., Alothman, A.A., Mohammad, S. et al. State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications. J Inorg Organomet Polym (2024). https://doi.org/10.1007/s10904-024-03115-2

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