The high-pressure behaviors of large-diameter single-walled boron nitride nanotubes (BNNTs) are studied by the first-principles method. One sp3-hybridized and three sp2/sp3-hybridized BN allotropes are obtained via compressing large diameter BNNTs. Due to the restricted movement of nonequivalent B and N atoms, the large BN nanotubes have a chance to form B-B and N-N bonds between intertubes under pressure, in addition to the common B-N bonds. The electron localization function and Mulliken's population analysis indicate the covalent nature of the B-B and N-N dimers. The electronic band structure and density of state calculations show a local conducting feature of tP24-BN and superhard semiconducting character of the other three allotropes with indirect band gaps of 1.28 – 3.13 eV.
Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes
Mei Xiong, Kun Luo, Dongli Yu, Zhisheng Zhao, Julong He, Guoying Gao; Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes. J. Appl. Phys. 28 April 2017; 121 (16): 165106. https://doi.org/10.1063/1.4982353
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