• 文献标题:   Half-metallicity in undoped and boron doped graphene nanoribbons in the presence of semilocal exchange-correlation interactions
  • 文献类型:   Article
  • 作  者:   DUTTA S, PATI SK
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY B
  • ISSN:   1520-6106
  • 通讯作者地址:   Jawaharlal Nehru Ctr Adv Sci Res
  • 被引频次:   166
  • DOI:   10.1021/jp710637c
  • 出版年:   2008

▎ 摘  要

We perform density functional calculations on one-dimensional zigzag edge graphene nanoribbons (ZGNRs) of different widths, with and without edge doping including semilocal exchange correlations. Our study reveals that, although the ground state of edge-passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both of the edges with boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semilocal exchange correlations result in half-metallicity in edge-passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with boron edges shows half-metallic behavior irrespective of the ribbon width even in the absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.