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中国物理学会期刊

高压下三元半导体Al4In2N6结构、弹性及电子性质的第一性原理研究

CSTR: 32037.14.aps.74.20250287

First-principles study of structure, elasticity, and electronic properties of ternary semiconductor Al4In2N6 under high pressure

CSTR: 32037.14.aps.74.20250287
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  • 基于密度泛函理论的第一性原理, 系统研究了压力对Al4In2N6晶体结构、弹性性能及电子性质的影响. Al4In2N6晶格常数随压力增加逐渐减小, 同时表现出各向异性的压缩特性, 沿c轴方向具有较高的压缩率. 在力学性能方面, Al4In2N6的体积模量随压力增加而增大, 表明材料抗压缩性显著增强. 值得一提的是, Al4In2N6的维氏硬度随压力升高逐渐降低, 表明高压可能引发Al4In2N6塑性变形. 弹性常数与声子谱计算结果表明, Al4In2N6在0—30 GPa压力范围内具有良好的力学稳定性和动力学稳定性. 能带结构计算结果表明随着压力的增加, Al4In2N6的带隙几乎呈线性增长, 从0 GPa 时的3.35 eV增加到30 GPa 的4.24 eV, 表明压力对Al4In2N6的电子结构具有显著的调控能力. 本研究对Al-In-N化合物的晶体结构、稳定性及高压下的能带结构和力学性质的深入研究, 不仅拓宽了Ⅲ族氮化物材料的应用潜力, 还为开发新型功能材料提供了重要的理论参考.

     

    The effects of pressure on the crystal structure, elastic properties, and electronic characteristics of Al4In2N6 are systematically studied using first-principles density functional theory. The lattice constants of Al4In2N6 decrease with the increase of pressure, exhibiting anisotropic compression with greater compressibility along the c-axis. In terms of mechanical properties, the bulk modulus increases with the increase of pressure, indicating enhanced compressive resistance. Notably, the Vickers hardness decreases with the increase of pressure, indicating that high pressure can induce plastic deformation in Al4In2N6. The calculations of elastic constants and phonon spectra confirm that Al4In2N6 retains mechanical and dynamical stability in the pressure range of 0–30 GPa. Electronic structure calculations reveal that Al4In2N6 possesses a direct band gap, and non-overlapping conduction and valence bands at the Fermi level. The conduction band has a higher carrier mobility than the valence band. The band gap increases almost linearly with pressure rising from 3.35 eV at 0 GPa to 4.24 eV at 30 GPa, demonstrating significant pressure-induced modulation of the electronic structure. Furthermore, the analysis of differential charge densities reveals that increasing pressure can strengthen the Al-N and In-N bonds in Al4In2N6 through shortened interatomic distances and stronger atomic interactions, increasing its compression resistance. In summary, this study not only deepens our understanding of the high-pressure properties of Al4In2N6 but also provides theoretical guidance for its application in UV optoelectronics. Pressure-driven modulation of its mechanical and electronic characteristics highlights its potential in efficient high-pressure optoelectronic devices and materials.

     

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