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

IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER The European Physical Journal B Pub Date : 2024-11-07 DOI:10.1140/epjb/s10051-024-00805-1
Moufdi Hadjab, Mohamed Issam Ziane, Abderrahim Hadj Larbi, Hamza Bennacer, Mehrdad Faraji, Olga Guskova
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Abstract

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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揭示类似卡斯威尔银矿结构的 Mg3ZnO4 的结构、电子、光学、力学和热力学特性:一项 DFT 研究
本研究探讨了新型混合金属氧化物 Mg3ZnO4 的物理性质,强调了其在光电制造方面的潜力。我们对其结构、光电、机械和热力学特性进行了全面分析,重点研究了三元化合物,其结晶呈类似于矿物卡斯韦尔银矿的岩盐相。利用先进的密度泛函理论(DFT)和 WIEN2k 软件包中的全电位线性化增强平面波(FP-LAPW)方法,我们详细预测了该材料的特性。我们的结构分析证实了 Mg3ZnO4 在立方 Pm3̅m 空间群中的稳定性,揭示了关键的晶体学参数。电子结构计算表明,Mg3ZnO4 具有定义明确的能带间隙,这证实了它的半导体性质和光电应用的适用性。包括介电常数、吸收和反射光谱在内的光学特性显示了显著的光相互作用,突出了该材料在紫外光检测器和光伏太阳能电池方面的潜力。对弹性特性的研究为了解 Mg3ZnO4 的机械强度和耐久性提供了重要依据,进一步支持了其在高要求应用领域的可行性。此外,我们的热力学分析揭示了该材料在不同环境条件下的行为,增强了其在高性能光电设备中的应用潜力。这些发现将 Mg3ZnO4 确立为先进薄膜太阳能电池的理想候选材料,并为未来的实验和理论研究铺平了道路,以探索其独特性能在创新技术应用中的应用。
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来源期刊
The European Physical Journal B
The European Physical Journal B 物理-物理:凝聚态物理
CiteScore
2.80
自引率
6.20%
发文量
184
审稿时长
5.1 months
期刊介绍: Solid State and Materials; Mesoscopic and Nanoscale Systems; Computational Methods; Statistical and Nonlinear Physics
期刊最新文献
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