探索锌-共混BexZn1-xO三元合金的热力学、光学、结构和电子特性的理论方面

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-02-13 DOI:10.1016/j.ssc.2025.115874

R. Moussa , F. Semari , Y. Seksak , H. Meradji , R. Khenata , S. Bin-Omran , W. Ahmed , Bakhtiar Ul Haq , A. Abdiche

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引用次数: 0

摘要

利用密度泛函理论（DFT）研究了Be浓度对立方BexZn1-xO三元合金热力学、光电性能和结构性能的影响。结构性质的测定是通过三种不同的近似方法进行的。这些性质随组成呈非线性变化(x)。此外，合金和二元化合物的能带结构通过TB-mBJ电位来预测电子性质。结果表明，ZnO、Be0.25Zn0.75O、Be0.5Zn0.5O和Be0.75Zn0.25O是直接带隙半导体。BeO化合物是一种绝缘体。计算并分析了介质常数ε(ω)、折射率n（ω）和能量损耗L（ω）等光学参数。最后，采用准谐波Debye模型对合金的具体热力学特性进行了评价。本研究结果对推进光电应用和电力电子器件的研究具有重要价值。

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Exploring theoretical aspects of the thermodynamic, optical, structural, and electronic characteristics of the zinc-blend BexZn1-xO ternary alloy

This study was conducted using density functional theory (DFT) to examine the impact of the Be concentration on the thermodynamic, optoelectronic, and structural properties of cubic Be_xZn_1-xO ternary alloys. The determination of the structural properties was carried out through three distinct approximations. These properties demonstrated a nonlinear variation with the composition (x). Additionally, the band structures of both the alloys and binary compounds were determined via the TB-mBJ potential for predicting the electronic properties. The obtained results reveal that ZnO, Be_0.25Zn_0.75O, Be_0.5Zn_0.5O, and Be_0.75Zn_0.25O are direct bandgap semiconductors. The BeO compound is an insulator. Optical parameters, including the dielectric constant ε(ω), refractive index n(ω), and energy loss L(ω), were calculated and analyzed. Finally, the quasi harmonic Debye model was used to assess the specific thermodynamic characteristics of the alloys. The results presented in this study could prove valuable for advancing research in optoelectronic applications and power electronic devices.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.