Physical properties of B4N4-I and B4N4-Ⅱ: First-principles study

doi:10.1088/1674-1056/28/3/036101

Abstract

The structural, mechanical, electronic, mechanical anisotropy, and thermal properties of boron nitride (BN) polymorphs, such as B₄N₄-I and B₄N₄-Ⅱ, are investigated under ambient pressure utilizing first-principles generalized gradient approximation calculations using an ultrasoft pseudopotential scheme. The phonon spectra and elastic constants reveal that B₄N₄-I is dynamically and mechanically stable at the pressure of 0 GPa and temperature of 0 K. Anisotropic calculations indicate that both B₄N₄-I and B₄N₄-Ⅱ exhibit higher anisotropy of Young's modulus than cubic BN (c-BN). B₄N₄-Ⅱ and B₄N₄-I present indirect and wide band gaps of 5.32 eV and 4.86 eV, respectively. In addition, B₄N₄-I is more brittle than B₄N₄-Ⅱ. Moreover, the minimum thermal conductivity, κ_min, of B₄N₄-Ⅱ at 300 K is 1.92 W/(cm·K), which is slightly higher than those of B₄N₄-I and c-BN (1.84 W/(cm·K) and 1.83 W/(cm·K), respectively. However, κ_min of B₄N₄-I is slightly higher than that of c-BN.

Keywords: BN polymorphs mechanical properties electronic properties mechanical anisotropic properties

Received: 09 September 2018
Revised: 20 December 2018
Accepted manuscript online:

PACS:	61.50.-f	(Structure of bulk crystals)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	71.20.Nr	(Semiconductor compounds)
	71.55.Cn	(Elemental semiconductors)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 61601468), the Fundamental Research Funds for the Central Universities, China (Grant No. 3122014C024), and the Fund for Scholars of Civil Aviation of the University of China (Grant No. 2013QD06X).

Corresponding Authors: Peng Wang
E-mail: wangpengcauc@163.com

Cite this article:

Zhenyang Ma(马振洋), Peng Wang(王鹏), Fang Yan(阎芳), Chunlei Shi(史春蕾), Yi Tian(田毅) Physical properties of B₄N₄-I and B₄N₄-Ⅱ: First-principles study 2019 Chin. Phys. B 28 036101

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Physical properties of B4N4-I and B4N4-Ⅱ: First-principles study

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Physical properties of B₄N₄-I and B₄N₄-Ⅱ: First-principles study