Zhang Zheren, Chai Changchun, Zhang Wei, Song Yanxing, Kong Linchun, Yang Yintang
School of Microelectronics, Xidian University, Xi'an 710071, China.
Materials (Basel). 2020 Jul 19;13(14):3212. doi: 10.3390/ma13143212.
The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the 2 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that 2-AlN and 2-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. 2-AlN, 2-GaN and 2-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the 2 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.
利用密度泛函理论（DFT）确定了2相AlN/GaN/InN的结构、力学和电学性质，以及稳定性、弹性各向异性和有效质量。声子色散谱和弹性常数证明了在环境压力下的动态和力学稳定性，并且相对焓低于大多数提出的III族氮化物多晶型物。力学性能表明，2-AlN和2-GaN具有16.3 GPa和12.8 GPa的高维氏硬度。在HSE06杂化泛函内，2-AlN、2-GaN和2-InN均为直接半导体材料，其计算出的能带隙分别为5.17 eV、2.77 eV和0.47 eV。2相AlN/GaN/InN的计算直接能带隙和力学性能表明，这三种多晶型物未来在工业应用中可能具有巨大潜力。
