Eur. Phys. J. Plus (2022) 137: 377
https://doi.org/10.1140/epjp/s13360-022-02547-4

Regular Article

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

¹ Materials Modeling Lab, Department of Physics, Islamia College Peshawar, 25120, Peshawar, Khyber Pakhtunkhwa, Pakistan
² École Supérieure en Sciences Appliquées, B.P. 165, 13000, Tlemcen, Algeria
³ Laboratoire de Physique Théorique, Université de Tlemcen, 13000, Tlemcen, Algeria
⁴ Material Modeling and Simulation Lab, Department of Physics, Women University of Azad Jammu & Kashmir, Bagh, Pakistan
⁵ Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
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
⁷ Department of Mathematics Natural Sciences, Prince Mohammad Bin Fahd University, 31952, Alkhobar, Kingdom of Saudi Arabia
⁸ Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, 19130, Swat, Khyber Pakhtunkhwa, Pakistan
⁹ Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Kingdom of Saudi Arabia

^c hayatphys@gmail.com
^h murtaza@icp.edu.pk

Received: 24 September 2021
Accepted: 24 February 2022
Published online: 22 March 2022

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.