...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >B and N doping in graphene ruled by grain boundary defects
【24h】

B and N doping in graphene ruled by grain boundary defects

机译：石墨烯中的B和N掺杂受晶界缺陷的支配

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The energetics and electronic properties of substitutional B (B_c) and N (N_c) doping, and BN codoping in graphene with distinct grain boundary defects were investigated by ab initio simulations. Our results indicate that a single B or N impurity atoms and an isolated BN pair prefer to incorporate into the grain boundary region. In particular, we find that the formation of N_c along the grain boundary sites is an exothermic process. It suggests that hexagonal-BN (h-BN) or h-BN and carbon (h-BNC) domains may be patterned by these defective regions. The electronic properties of those doped grain boundary systems have been examined through scanning tunneling microscopy (STM) simulations and electronic band-structure calculations. We find a quite different STM picture for the Be- and Nc-doped grain boundaries when compared with the same impurities on the perfect graphene sheet.
机译：通过从头算研究，研究了具有明显晶界缺陷的石墨烯中的B（B_c）和N（N_c）掺杂以及BN共掺杂的能量和电子性质。我们的结果表明，一个单一的B或N杂质原子和一个孤立的BN对更倾向于掺入晶界区域。特别地，我们发现沿晶界部位形成N_c是一个放热过程。这表明六边形BN（h-BN）或h-BN以及碳（h-BNC）域可以由这些缺陷区域构图。这些掺杂的晶界系统的电子性能已通过扫描隧道显微镜（STM）模拟和电子能带结构计算得到了检验。当与理想石墨烯片材上的相同杂质进行比较时，我们发现Be和Nc掺杂的晶界的STM图片完全不同。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号