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First-principles study on the electronic band profiles, structural, mechanical and thermoelectric properties of semiconducting MgSc2Te4 and MgY2Te4 Spinels

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Abstract

New materials for renewable energy applications (e.g., thermogenerators, solar cells, etc.) are crucial to explore. Spinel’s compounds have attracted great attention in recent years for their direct energy band gaps and high transition rates. Therefore, in the present research work, the structural parameters, elastic, and thermoelectric properties of magnesium-based spinel compounds MgB2Te4 (B = Sc, Y) have been investigated using density functional and Boltzmann transport theory. The elastic properties of these spinels are also explored for the first time. These compounds are elastically stable and brittle in characters. The mBJ + SOC band structure calculation shows that MgSc2Te4 and MgY2Te4 have semiconducting natures with a direct band gap. The calculated band gap values are 0.87 eV and 1.17 eV for MgSc2Te4 and MgY2Te4, respectively. Based on the Bader strategy, a deep analysis was conducted, showing that a global mixed ionic/covalent bonding appears in all studied materials that leads to drastic changes in their intrinsic properties. To characterize the thermoelectric behavior of these compounds, the BoltzTrap code is employed to evaluate the variations in the essential transport properties as a function of temperature and chemical potential. The obtained results highlight the significance of these two spinels for optical and thermoelectric applications. In the absence of experimental results, this work can be useful for future investigations.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through General Research Project under Grant Number (R.G. P. 2/74/43). The author (A. Laref) acknowledges support from the “Research Center of the Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University.

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Authors and Affiliations

  1. Materials Modeling Lab, Department of Physics, Islamia College Peshawar, Peshawar, 25120, Khyber Pakhtunkhwa, Pakistan

    Liaqat Ali, Malika Rani, Shamim Khan & G. Murtaza

  2. École Supérieure en Sciences Appliquées, B.P. 165, 13000, Tlemcen, Algeria

    Tarik Ouahrani

  3. Laboratoire de Physique Théorique, Université de Tlemcen, 13000, Tlemcen, Algeria

    Tarik Ouahrani

  4. Material Modeling and Simulation Lab, Department of Physics, Women University of Azad Jammu & Kashmir, Bagh, Pakistan

    Hayat Ullah

  5. Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    R. Neffati

  6. Laboratoire de Physique de La Matière Condensée, Département de Physique, Faculté Des Sciences de Tunis, Université Tunis El Manar, Campus universitaire, 1060, Tunis, Tunisia

    R. Neffati

  7. Department of Mathematics Natural Sciences, Prince Mohammad Bin Fahd University, Alkhobar, 31952, Kingdom of Saudi Arabia

    Muhammad Waqar Ashraf & G. Murtaza

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

    Azmat Ali

  9. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia

    Amel Laref

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  1. Liaqat Ali
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  8. G. Murtaza
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  9. Azmat Ali
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Correspondence to Hayat Ullah or G. Murtaza.

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Ali, L., Ouahrani, T., Ullah, H. et al. First-principles study on the electronic band profiles, structural, mechanical and thermoelectric properties of semiconducting MgSc2Te4 and MgY2Te4 Spinels. Eur. Phys. J. Plus 137, 377 (2022). https://doi.org/10.1140/epjp/s13360-022-02547-4

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