半导体合金AlSb1-xBix (x = 0, 0.25, 0.5, 0.75, 1)的结构、相变、电子、弹性和热性能第一性原理评价

IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
W. Gouasmia, D. Boudjaadar, F. Oumelaz, O. Nemiri, H. Meradji, S. Ghemid, A. Boumaza, S. Bin Omran, D. Singh, R. Khenata
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引用次数: 0

摘要

本文对半导体合金AlSb1-xBix (x = 0,0.25, 0.5, 0.75, 1)的结构、相变、电子、弹性和热性能进行了从头算分析。采用Wu-Cohen广义梯度近似(WC-GGA)分析了其结构和弹性性质,发现闪锌矿结构在能量上优于纤锌矿结构。在2.18到9.96 GPa的压力范围内,用gibbs代码确定了从闪锌矿到NaCl和CsCl相的相变。利用改进的Becke-Johnson (mBJ)电位计算的电子性质表明,除了AlSb具有间接带隙(Γ→X)外,所有成分都具有直接带隙(Γ→Γ),这表明潜在的光电应用。热性能,包括比热,熵和热膨胀,也进行了研究,显示出一致的趋势随着温度的升高。此外,弹性性能表明,增加铋(Bi)含量通常导致刚度降低(剪切模量和杨氏模量降低),硬度降低,脆性增加,共价键减少。然而,在x = 0.75处观察到一个明显的例外,发现延展性增强;使这种组合物在平衡弹性性能方面特别有趣。结果与现有类似材料的数据进行了比较,为了解AlSb₁ₓBiₓ合金的多方面性能及其技术应用潜力提供了全面的理论基础。图形抽象
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First-principles assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb1–xBix (x = 0, 0.25, 0.5, 0.75, 1)

In this work, an ab-initio assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb1–xBix (x = 0, 0.25, 0.5, 0.75, 1) was performed. The structural and elastic properties were analyzed using the Wu–Cohen generalized gradient approximation (WC-GGA), revealing that the zinc blende structure is energetically favored over the wurtzite structure. Phase transitions from zinc blende to NaCl and CsCl phases were identified at pressures ranging from 2.18 to 9.96 GPa, as determined using the Gibbs2 code. Electronic properties, calculated using the modified Becke–Johnson (mBJ) potential, indicated direct band gaps (Γ → Γ) for all compositions except AlSb, which exhibited an indirect band gap (Γ → X), suggesting potential optoelectronic applications. Thermal properties, including specific heat, entropy, and thermal expansion, were also investigated, showing consistent trends with increasing temperature. Moreover, the elastic properties revealed that increasing the bismuth (Bi) content generally led to reduced stiffness (lower shear and Young’s moduli), decreased hardness, increased brittleness, and reduced covalent bonding. However, a notable exception was observed at x = 0.75 where enhanced ductility was found; making this composition particularly interesting for balancing elastic properties. The results were compared with existing data for similar materials, providing a comprehensive theoretical foundation for understanding the multifaceted properties of AlSb₁₋ₓBiₓ alloys and their potential for technological applications.

Graphical abstract

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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
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