Unveiling the structural, electronic, optical, mechanical, and thermodynamic properties of Mg3ZnO4 in a Caswellsilverite-like structure: a DFT study

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. Graphical abstract