First-principles study of two new boron nitride structures: C12-BN and O16-BN

doi:10.1088/1674-1056/ac0a69

中国物理B ›› 2022, Vol. 31 ›› Issue (2): 26102-026102.doi: 10.1088/1674-1056/ac0a69

First-principles study of two new boron nitride structures: C12-BN and O16-BN

Hao Wang(王皓)^1,†, Yaru Yin(殷亚茹)², Xiong Yang(杨雄)¹, Yanrui Guo(郭艳蕊)¹, Ying Zhang(张颖)¹, Huiyu Yan(严慧羽)¹, Ying Wang(王莹)¹, and Ping Huai(怀平)^2,3,4

1 College of Science, Civil Aviation University of China, Tianjin 300300, China;
2 Center for Transformative Science, ShanghaiTech University, Shanghai 201210, China;
3 Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
4 Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China

收稿日期:2021-03-29 修回日期:2021-06-09 接受日期:2021-06-11 出版日期:2022-01-13 发布日期:2022-01-13
通讯作者: Hao Wang E-mail:wang_h@cauc.edu.cn
基金资助:
Project supported by PhD research startup foundation of Civil Aviation University of China (Grant No. 2020KYQD94).

First-principles study of two new boron nitride structures: C12-BN and O16-BN

Hao Wang(王皓)^1,†, Yaru Yin(殷亚茹)², Xiong Yang(杨雄)¹, Yanrui Guo(郭艳蕊)¹, Ying Zhang(张颖)¹, Huiyu Yan(严慧羽)¹, Ying Wang(王莹)¹, and Ping Huai(怀平)^2,3,4

1 College of Science, Civil Aviation University of China, Tianjin 300300, China;
2 Center for Transformative Science, ShanghaiTech University, Shanghai 201210, China;
3 Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
4 Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China

Received:2021-03-29 Revised:2021-06-09 Accepted:2021-06-11 Online:2022-01-13 Published:2022-01-13
Contact: Hao Wang E-mail:wang_h@cauc.edu.cn
Supported by:
Project supported by PhD research startup foundation of Civil Aviation University of China (Grant No. 2020KYQD94).

摘要/Abstract

摘要： Based on the first-principles method, we predict two new stable BN allotropes:C12-BN and O16-BN, which belong to cubic and orthorhombic crystal systems, respectively. It is confirmed that both the phases are thermally and dynamically stable. The results of molecular dynamics simulations suggest that both the BN phases are highly stable even at high temperatures of 1000 K. In the case of mechanical properties, C12-BN has a bulk modulus of 359 GPa and a hardness of 43.4 GPa, making it a novel superhard material with potential technological and industrial applications. Electronic band calculations reveal that both C12-BN and O16-BN are insulators with direct band gaps of 3.02 eV and 3.54 eV, respectively. The XRD spectra of C12-BN and O16-BN are also simulated to provide more information for possible experimental observation. Our findings enrich the BN allotrope family and are expected to stimulate further experimental interest.

关键词: new boron nitride phase, first-principles calculations, mechanical properties, electric properties

Abstract: Based on the first-principles method, we predict two new stable BN allotropes:C12-BN and O16-BN, which belong to cubic and orthorhombic crystal systems, respectively. It is confirmed that both the phases are thermally and dynamically stable. The results of molecular dynamics simulations suggest that both the BN phases are highly stable even at high temperatures of 1000 K. In the case of mechanical properties, C12-BN has a bulk modulus of 359 GPa and a hardness of 43.4 GPa, making it a novel superhard material with potential technological and industrial applications. Electronic band calculations reveal that both C12-BN and O16-BN are insulators with direct band gaps of 3.02 eV and 3.54 eV, respectively. The XRD spectra of C12-BN and O16-BN are also simulated to provide more information for possible experimental observation. Our findings enrich the BN allotrope family and are expected to stimulate further experimental interest.

Key words: new boron nitride phase, first-principles calculations, mechanical properties, electric properties

中图分类号: (Structure of bulk crystals)

61.50.-f

62.20.-x (Mechanical properties of solids) 63.20.dk (First-principles theory) 71.20.-b (Electron density of states and band structure of crystalline solids)

Hao Wang(王皓), Yaru Yin(殷亚茹), Xiong Yang(杨雄), Yanrui Guo(郭艳蕊), Ying Zhang(张颖), Huiyu Yan(严慧羽), Ying Wang(王莹), and Ping Huai(怀平). First-principles study of two new boron nitride structures: C12-BN and O16-BN[J]. 中国物理B, 2022, 31(2): 26102-026102.

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First-principles study of two new boron nitride structures: C12-BN and O16-BN

First-principles study of two new boron nitride structures: C12-BN and O16-BN

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