• 文献标题:   Barrier-free substitutional doping of graphene sheets with boron atoms: Ab initio calculations
  • 文献类型:   Article
  • 作  者:   PONTES RB, FAZZIO A, DALPIAN GM
  • 作者关键词:   ab initio calculation, boron, carbon, doping, electronic structure, hydrogen compound
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Univ Fed ABC
  • 被引频次:   42
  • DOI:   10.1103/PhysRevB.79.033412
  • 出版年:   2009

▎ 摘  要

Using ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with boron. The method consists of selectively exposing each side of the graphene sheet to different elements. We first expose one side of the membrane to boron while the other side is exposed to nitrogen. Proceeding this way, the B atoms will be spontaneously incorporated into the graphene membrane without any activation barrier. In a second step, the system should be exposed to a H-rich environment, which will remove the CN radical from the layer and form HCN, leading to a perfect substitutional doping.