On the structural, electronic, and thermoelectric properties of EuMg2X2 (X = P, As, Sb, Bi) zintl phase; A first principles investigations

Sajid Khan; Dil Faraz Khan; Essam A. Al-Ammar; Hayat Ullah; Tariq Usman; Ghulam Murtaza

doi:10.1515/zna-2024-0057

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On the structural, electronic, and thermoelectric properties of EuMg₂X₂ (X = P, As, Sb, Bi) zintl phase; A first principles investigations

Sajid Khan , Dil Faraz Khan , Essam A. Al-Ammar , Hayat Ullah , Tariq Usman und Ghulam Murtaza

Veröffentlicht/Copyright: 4. Dezember 2024

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Abstract

The key solution to the now-a-days energy crisis is the conversion of waste heat into useful electrical energy. In this work, the structural, electronic, and thermoelectric characteristics of EuMg₂X₂ (X = P, As, Sb, Bi) zintl materials have been investigated comprehensively through first principles studies. Structural analysis shows that our measured values fit well with the previous available experimental data. Three potential functionals, PBE GGA, TB-mBJ, and hybrid functional (YS-PBE0), have been used to study the electronic behavior of the titled compounds. EuMg₂X₂ (X = P, As, Sb, Bi) reveal band gaps of 0.83 eV, 0.72 eV, 0.34 eV, and 0.41 eV, respectively, through hybrid functional (YS-PBE0). Density of states (DOS) and partial density of states (PDOS) studies reveals the role offered by different atomic orbitals in the formation of electronic band structures of the samples. Similarly, thermoelectric tone of the said compounds is calculated by virtue of BoltzTraP2 computational code. The ultralow thermal conductivity and optimum level of carriers’ concentration encompass these materials to be good thermoelectrics with better and reasonable thermoelectric efficiency (ZTe).

Keywords: zintl phase; hybrid DFT; pnictides; thermoelectrics; first principles studies

Corresponding author: Ghulam Murtaza, Materials Modeling Lab, Department of Physics, Islamia College Peshawar, 25120, Khyber, Pakhtunkhwa, Pakistan, E-mail: murtaza@icp.edu.pk

Acknowledgments

The work was supported by Researchers Supporting Project number (RSP2024R492), King Saud University, Riyadh, Saudi Arabia.

Research ethics: All the work is original and it is not submitted anywhere for publication. The similarity index is below the standard allowed value.
Informed consent: All have the consent to submit this to the journal in this current form.
Author contributions: Sajid Khan¹, Dil Faraz Khan¹, Essam A. Al-Ammar², Hayat Ullah³, Tariq Usman⁴, G. Murtaza⁵ have accepted responsibility for the entire content of this manuscript and approved its submission.
Use of Large Language Models, AI and Machine Learning Tools: These tools have been if used are at the minimum value than the allowed.
Conflict of interest: The authors no conflict of interest.
Research funding: There is no funding to declare.
Data availability: Data can be made available on reasonable request.

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Received: 2024-03-15

Accepted: 2024-11-13

Published Online: 2024-12-04

Published in Print: 2025-01-29

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Schlagwörter für diesen Artikel

zintl phase; hybrid DFT; pnictides; thermoelectrics; first principles studies