First-principles study of wurtzite BC2N
The structural, electronic, and mechanical properties have been calculated by using first-principles pseudo potential density functional method for three possible configurations of wurtzite BC2N, which are deduced from four-atom wurtzite boron nitride unit cell. Our results show that the BC2N-w3 with the maximum C-C and B-N bonds has the lowest total energy among all the reported sp3-bonded BC2N structures. Energetically, the wurtzite structure is more stable than the zinc-blende structure for the sp3-bonded BC2N, which is different from sp3-bonded carbon and boron nitride. The present BC2N-w3 has the highest density, the largest bulk and shear moduli, the largest band gap, and the largest Vickers hardness among all the investigated sp3-bonded BC2N structures. The phase stability of BC2N-w3 indicates that it should be experimentally synthesized more easily than the zinc-blende-structured BC2N.
Xiaoguang Luo Xiaoju Guo Zhongyuan Liu Julong He Dongli Yu Bo Xu Yongjun Tian Hui-Tian Wang
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao National Laboratory of Solid State Micrvstructures and Department of Physics, Nanjing University, Na
国际会议
广州
英文
767-770
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）