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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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Keywords:
- ternary semiconductor /
- high pressure /
- first-principles /
- band gap
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图 2 Al4In2N6的相对晶格参数和相对体积随压力的变化
Fig. 2. Pressure dependence of relative lattice parameters and relative unit cell volume for Al4In2N6.
图 3 不同压力下Al4In2N6的差分电荷密度 (a) 0 GPa; (b) 15 GPa; (c) 30 GPa
Fig. 3. Differential charge density of Al4In2N6 under different pressures: (a) 0 GPa; (b) 15 GPa; (c) 30 GPa.
图 4 不同压力下Al4In2N6的声子色散曲线 (a) 0 GPa; (b) 10 GPa; (c) 20 GPa; (d) 30 GPa
Fig. 4. Phonon dispersion curves for Al4In2N6 at different pressures: (a) 0 GPa; (b) 10 GPa; (c) 20 GPa; (d) 30 GPa.
图 5 Al4In2N6的弹性常数(a)和弹性模量(b)随压力的变化
Fig. 5. The elastic constants (a) and elastic modulus (b) of Al4In2N6 change with pressure.
图 6 在0, 10, 20, 30 GPa压力下Al4In2N6的三维体积模量((a)—(d))、剪切模量((e)—(h))、杨氏模量((i)—(l))
Fig. 6. The 3D plot of bulk modulus ((a)–(d)), shear modulus ((e)–(h)), and Young’s modulus ((i)–(l)) of Al4In2N6 under pressures of 0, 10, 20, and 30 GPa.
图 7 Al4In2N6在(a) 0 GPa、(b) 5 GPa、(c) 10 GPa、(d) 15 GPa、(e) 20 GPa、(f) 25 GPa、(g) 30 GPa下的能带结构和(h)带隙随压强的变化趋势
Fig. 7. The band structures of Al4In2N6 at (a) 0 GPa, (b) 5 GPa, (c) 10 GPa, (d) 15 GPa, (e) 20 GPa, (f) 25 GPa, (g) 30 GPa, and (h) the variation trend of the band gap with pressure.
图 8 Al4In2N6在(a) 0, (b) 20和(c) 30 GPa下的总态密度和分波态密度
Fig. 8. The total density of states and partial density of states of Al4In2N6 at (a) 0, (b) 20, and (c) 30 GPa.
表 1 Al4In2N6在不同压力下的晶格参数
Table 1. Lattice parameters of Al4In2N6 under different pressures.
Pressure/GPa a/Å b/Å c/Å 0 9.832 5.654 5.250 5 9.749 5.603 5.195 10 9.669 5.557 5.149 15 9.600 5.516 5.107 20 9.535 5.478 5.068 25 9.477 5.445 5.032 30 9.422 5.413 4.999 
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表 2 在0—30 GPa 压力 Al4In2N6的弹性常数
Table 2. Elastic constant of Al4In2N6 under 0–30 GPa pressures.
Pressure/GPa C11/GPa C12/GPa C13/GPa C22/GPa C23/GPa C33/GPa C44/GPa C55/GPa C66/GPa 0 318.606 113.886 89.017 305.200 92.444 311.408 84.739 84.903 95.602 5 330.169 126.317 103.218 327.053 105.181 326.999 86.887 88.385 96.321 10 340.077 143.266 118.822 337.579 124.623 338.138 85.186 87.028 94.397 15 359.171 163.187 130.986 352.270 135.623 357.799 88.682 87.873 95.539 20 375.952 175.971 146.621 363.912 151.179 361.684 89.566 86.445 93.548 25 389.382 192.252 161.374 370.366 171.460 363.533 88.451 87.052 91.683 30 402.037 207.158 171.490 379.130 181.476 381.927 86.653 84.002 90.021
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表 3 0—30 GPa 压力下Al4In2N6的弹性模量(B, G, E, B/G)、硬度Hv和泊松比$\mu $
Table 3. The elastic modulus (B, G, E, B/G), hardness (Hv), and Poisson’s ratio ($\mu $) of Al4In2N6 under pressures of 0–30 GPa.
Pressure/GPa B/GPa E/GPa G/GPa (B/G) $\mu $ HV/GPa 0 169.443 240.336 95.099 1.782 0.264 11.998 5 183.649 247.651 97.099 1.891 0.275 11.377 10 198.718 245.38 94.800 2.096 0.294 9.952 15 214.192 251.75 96.522 2.219 0.304 9.447 20 227.465 250.967 95.344 2.386 0.316 8.625 25 241.177 247.277 93.023 2.593 0.329 7.711 30 253.426 245.888 91.866 2.759 0.338 7.123
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