Prediction of graphitelike BC4N from first-principles calculations

摘要：

We present first-principles calculations of the structural and electronic properties of possible graphitelike BC4N constructed from 3r-graphite structure. Our calculation results show that the hexagonal BC4N structure stacked with one B-N layer and two C-C layers has the lowest total energy among all constructed BC4N structures. The calculated negative formation energy indicates that it may be synthesized from 3r-graphite and 3r-BN. Its stability has been further confirmed by mechanical stability criteria. The electronic properties show that it is a narrow band gap semiconductor.

作者: Xiaoguang Luo Zhongyun Liu Julong He Bo Xu Dongli Yu Hui-Tian Wang, Yongjun Tian

作者单位: Department of Electronics, College of Information Technical Science, Nankai University, Tianjin 3000 State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao Department of Physics and Nanjing National Laboratory of Microstructures, Nanjing University, Nanjin

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 144-146

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）