• 文献标题:   Electronic and magnetic properties of nitrogen-doped graphene nanoribbons with grain boundary
  • 文献类型:   Article
  • 作  者:   YU SS, ZHANG XM, QIAO L, AO ZM, GENG QF, LI S, ZHENG WT
  • 作者关键词:  
  • 出版物名称:   RSC ADVANCES
  • ISSN:  
  • 通讯作者地址:   Jilin Univ
  • 被引频次:   6
  • DOI:   10.1039/c3ra41815d
  • 出版年:   2014

▎ 摘  要

Grain boundary (GB) is a one-dimensional interface between two domains of materials with different crystallographic orientations. We investigate the effect of N-doping on the electronic and magnetic properties for hybrid graphene nanoribbon (GNR) with GB, using density functional theory. We find that substituted N atom energetically prefers to distribute at the GB as well as at the ribbon edges. The substituted N atom can induce a variable total magnetic moment depending on the doping sites. After N doping, the translational GB can be spin polarized with ferromagnetic order, and then several spin configurations are generated considering the magnetic couplings between the magnetic moments localized at the ribbon edges and linear translational GB. However, for N-doped GNR with tilt GB, the magnetic moment is extended and denser at the ribbon edges and linear GB. Moreover, small splits of some peaks at the Fermi level are also observed due to partial polarization of GB.