• 文献标题:   Electronic confinement in graphene ruled by N doped extended defects
  • 文献类型:   Article
  • 作  者:   BRITO WH, CHACHAM H, KAGIMURA R, MIWA RH
  • 作者关键词:   dft, graphene, electronic confinement, extended defect
  • 出版物名称:   NANOTECHNOLOGY
  • ISSN:   0957-4484 EI 1361-6528
  • 通讯作者地址:   Univ Fed Minas Gerais
  • 被引频次:   5
  • DOI:   10.1088/0957-4484/25/24/245706
  • 出版年:   2014

▎ 摘  要

We investigate by means of ab-initio simulations the formation energy and the electronic properties of substitutional N doping in graphene with distinct grain boundary defects as a function of the N concentration. Our results show that the presence of substitutional N atoms along the defective regions is quite likely for several N concentrations. Also, we find either semiconducting or metallic structures, depending on the N concentration. Confinement effects were also investigated for the semiconducting structures. We find that the distance between the defect lines can modulate the band structure of those semiconducting N doped lines. This opens an interesting possibility to produce two-dimensional heterojunctions composed by N doped grain boundaries with different distances between the defect lines.