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Chin. Phys. B, 2019, Vol. 28(3): 036101    DOI: 10.1088/1674-1056/28/3/036101

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

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, κmin, 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, κmin 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      Published:  05 March 2019
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)  

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:

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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