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

作　　者：Hao Wang Yaru Yin Xiong Yang Yanrui Guo Ying Zhang Huiyu Yan Ying Wang Ping Huai 王皓;殷亚茹;杨雄;郭艳蕊;张颖;严慧羽;王莹;怀平(College of Science,Civil Aviation University of China,Tianjin 300300,China;Center for Transformative Science,ShanghaiTech University,Shanghai 201210,China;Institute of Applied Physics,Chinese Academy of Sciences,Shanghai 201800,China;Shanghai Synchrotron Radiation Facility,Shanghai Advanced Research Institute,Chinese Academy of Sciences,Shanghai 201210,China)

机构地区：[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

出　　处：《Chinese Physics B》2022年第2期503-508,共6页中国物理B（英文版）

基　　金：supported by PhD research startup foundation of Civil Aviation University of China(Grant No.2020KYQD94)。

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 e V and 3.54 e V,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 

分 类 号：O613.81[理学—无机化学]