Author(s)

Oyebode Daniel Oluwatimilehin^1*, Ezekiel Oluwaseyi Ogungbemi², Uda Callistus Nwigboji^3,4, Olurotimi Olusola Oyebola¹

Affiliation(s)

¹Department of Physics, Faculty of Science, University of Lagos, Akoka, Nigeria.

²Changchun Institute of Optics, Fine Mechanics and Physics, University of Chinese Academy of Science, China.

³School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China.

⁴Faculty of Physical Sciences, Department of Physics, University of Calabar, PMB 1115, Calabar Nigeria.

Corresponding Author

Oyebode Daniel Oluwatimilehin

ABSTRACT

The pursuit of efficient and sustainable energy conversion technologies has led to a growing interest in the exploration of novel materials with enhanced thermoelectric properties. In this study, we employ first-principles calculations to investigate the structural and thermoelectric characteristics of Magnesium Sulfide (MgS2) Perovskites Chalcogenide, a promising candidate for thermoelectric applications. Our investigation begins with a comprehensive examination of the structural properties of MgS2, delving into the crystal structure, lattice parameters, and bond lengths. Utilizing density functional theory (DFT) and ab initio simulations, we elucidate the electronic structure of MgS2, uncovering crucial insights into its band structure, density of states, and band gap. The electronic properties are explored to understand the nature of charge carriers and their mobility within the material. Furthermore, the thermoelectric properties of MgS2 are thoroughly analyzed, including the Seebeck coefficient, electrical conductivity, and thermal conductivity. Through the calculation of the figure of merit (ZT), we assess the thermoelectric efficiency of MgS2 under varying conditions, such as temperature and doping levels. Our study aims to identify optimal parameters for enhancing the thermoelectric performance of MgS2, which is crucial for applications in waste heat recovery and power generation. The investigation extends to the impact of different crystal structures, chemical compositions, and external factors on the thermoelectric behavior of MgS2, providing a comprehensive understanding of its potential in diverse thermoelectric applications. Insights gained from this study contribute to the ongoing effort to develop efficient and sustainable materials for thermoelectric devices, thereby facilitating advancements in energy harvesting and utilization. In conclusion, our first-principles study of MgS2 Perovskites Chalcogenide sheds light on its structural and thermoelectric properties, offering valuable guidance for the design and optimization of materials in the quest for improved thermoelectric performance.

KEYWORDS

Thermoelectric properties; Chalcogenide; DFT calculations; BoltzTrap

CITE THIS PAPER

Oyebode Daniel Oluwatimilehin, Ezekiel Oluwaseyi Ogungbemi, Uda Callistus Nwigboji, Olurotimi Olusola Oyebola. The structural and thermoelectric properties of magnesium sulphide (MGS2) Chalcogenide. Eurasia Journal of Science and Technology. 2024, 6(6): 1-10. DOI: https://doi.org/10.61784/ejst3038.

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