https://doi.org/10.1140/epjb/s10051-024-00805-1
Regular Article - Solid State and Materials
Unveiling the structural, electronic, optical, mechanical, and thermodynamic properties of Mg3ZnO4 in a Caswellsilverite-like structure: a DFT study
1
Department of Electronics, Faculty of Technology, University of M’sila, University Pole, Road Bourdj Bou Arreridj, 28000, M’sila, Algeria
2
Institute of Theory of Polymers, Leibniz Institute of Polymer Research Dresden, 01069, Dresden, Germany
3
Laboratory of Electrical and Materials Engineering (LGEM), Higher School of Electrical and Energetic Engineering of Oran (ESGEEO), Oran, Algeria
4
Research Center in Industrial Technologies CRTI, P. O. Box 64, Cheraga, 16014, Algiers, Algeria
5
Elaboration and Physico-Mechanical and Metallurgical Characterization of Materials Laboratory, ECP3M, University of Mostaganem, Mostaganem, Algeria
6
Istituto Italiano di Tecnologia, Via Morego 30, 16163, Genoa, Italy
7
Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Genova, Via Dodecaneso 31, 16146, Genoa, Italy
8
Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, 01062, Dresden, Germany
Received:
9
September
2024
Accepted:
11
October
2024
Published online:
7
November
2024
This study investigates the physical properties of the novel mixed metal oxide Mg3ZnO4, emphasizing its potential in optoelectronic manufacturing. We provide a comprehensive analysis of its structural, optoelectronic, mechanical, and thermodynamic characteristics, focusing on the ternary compound, which crystallizes in a rocksalt phase similar to the mineral Caswellsilverite. Using advanced density functional theory (DFT) and the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within the WIEN2k package, we predict the material’s properties in detail. Our structural analysis confirms the stability of Mg3ZnO4 in the cubic Pm3̅m space group, revealing key crystallographic parameters. The electronic structure calculations indicate a well-defined energy band gap, confirming its semiconducting nature and suitability for optoelectronic applications. Optical properties, including the dielectric function, absorption, and reflection spectra, demonstrate significant light interaction, highlighting the material’s potential for UV photodetectors and photovoltaic solar cells. The investigation of elastic properties provides critical insights into the mechanical strength and durability of Mg3ZnO4, further supporting its viability for demanding applications. Additionally, our thermodynamic analysis reveals the material’s behavior under varying environmental conditions, reinforcing its potential in high-performance optoelectronic devices. These findings establish Mg3ZnO4 as a promising candidate for advanced thin-film solar cells and pave the way for future experimental and theoretical studies to explore its unique properties for innovative technological applications.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
