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BN Polymorphs in Hexagonal 2-7 Stacking Orders: First-Principles and High-Throughput Study
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DOI：10.1021/acs.cgd.3c00479.png)
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摘要
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BN polymorphs are important basic materials in superhard materials, as well as in other industrial fields and in microelectronics. The ground-state phase of BN polymorphs has a 3C stacking order. In addition to 3C, eight BN polymorphs (2H, 4H, 5H, 6H-I, 6H-II, 7H-I, 7H-II, and 7H-III) are produced by a random sampling strategy combined with group theory and graph theory (RG(2)) in this work. It is found that the stack order of 2-7H BN polymorphs is basically similar to that of 3C BN, although with a slight difference. The calculated total energy of these 2-7H BN polymorphs is only 4-17 meV/atoms higher than that of 3C BN, and they are all dynamically and mechanically stable. In addition, their thermal stability at 1000 K is also studied by ab initio molecular dynamics (AIMD) techniques. A combination of tensile stress and hardness is sufficient to prove that BN is a superhard material in 2-7H BN polymorphs. The band gaps of 2-7H BN polymorphs are in the range of 6.19-6.98 eV, and they can be considered as promising ultrawide-bandgap semiconductors. Finally, the anisotropy in Young's modulus and X-ray diffraction (XRD) patterns of 2-7H BN polymorphs are also investigated in this work.
Keyword:
TOTAL-ENERGY CALCULATIONS
BORON-NITRIDE
ELECTRONIC-PROPERTIES
PHASE
期刊
C
IF:
3.4
论文数:
1.6W
被引数:
3.5W
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