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

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

中国物理B ›› 2019, Vol. 28 ›› Issue (3): 36101-036101.doi: 10.1088/1674-1056/28/3/036101

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

Zhenyang Ma(马振洋), Peng Wang(王鹏), Fang Yan(阎芳), Chunlei Shi(史春蕾), Yi Tian(田毅)

Key Laboratory of Civil Aircraft Airworthiness Technology, Civil Aircraft Airworthiness and Repair Key Laboratory of Tianjin, School of Airworthiness, Civil Aviation University of China, Tianjin 300300, China

收稿日期:2018-09-09 修回日期:2018-12-20 出版日期:2019-03-05 发布日期:2019-03-05
通讯作者: Peng Wang E-mail:wangpengcauc@163.com
基金资助:
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).

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

Zhenyang Ma(马振洋), Peng Wang(王鹏), Fang Yan(阎芳), Chunlei Shi(史春蕾), Yi Tian(田毅)

Key Laboratory of Civil Aircraft Airworthiness Technology, Civil Aircraft Airworthiness and Repair Key Laboratory of Tianjin, School of Airworthiness, Civil Aviation University of China, Tianjin 300300, China

Received:2018-09-09 Revised:2018-12-20 Online:2019-03-05 Published:2019-03-05
Contact: Peng Wang E-mail:wangpengcauc@163.com
Supported by:
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).

摘要/Abstract

摘要：

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.

关键词: BN polymorphs, mechanical properties, electronic properties, mechanical anisotropic properties

Abstract:

Key words: BN polymorphs, mechanical properties, electronic properties, mechanical anisotropic properties

中图分类号: (Structure of bulk crystals)

61.50.-f

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 71.20.Nr (Semiconductor compounds) 71.55.Cn (Elemental semiconductors)

马振洋, 王鹏, 阎芳, 史春蕾, 田毅. Physical properties of B₄N₄-I and B₄N₄-Ⅱ: First-principles study[J]. 中国物理B, 2019, 28(3): 36101-036101.

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[J]. Chin. Phys. B, 2019, 28(3): 36101-036101.

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

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

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