Superhard BC_2N:an Orthogonal Crystal Obtained by Transversely Compressing(3,0)-CNTs and(3,0)-BNNTs

作     者：胡玉洁 徐胜亮 王昊 刘恒 徐雪春 蔡影祥 

作者机构：Department of PhysicsNanchang University 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2016年第33卷第10期

页      面：94-98页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：Supported by the National Natural Science Foundation of China under Grant No 11464028 the Science Foundation of Department of Education of Jiangxi Province under Grant No GJJ150025 

主　　题：CNTs and is of BC BNNTs Superhard BC2N:an Orthogonal Crystal Obtained by Transversely Compressing by 

摘      要：By means of density functional theory calculations, an orthogonal boron-carbon-nitrogen compound called （3,0）- BC2N is predicted, which can be obtained by transversely compressing （3,03 carbon nanotubes （CNTs） and boron nitride nanotubes （BNNTs）. Its structural stability, elastic properties, mechanical properties and electronic structure are systematically investigated. The results show that （3,0）-BU2N is a superhard material with a direct bandgap. However, its similar structures, （3,0）-C and （3,0）-BN are indirect semiconductors. Strikingly, （3,0）-C is harder than diamond. We also simulate the x-ray diffraction of （3,0）-BC2N to support future experimental investigations. In addition, our study shows that the transition from （3,03 CNTS and BNNTs to （3,0）-BC2N is irreversible.