• 文献标题:   Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation
  • 文献类型:   Article
  • 作  者:   JAISWAL NK, TYAGI N, KUMAR A, SRIVASTAVA P
  • 作者关键词:   graphene nanoribbon, fluorine, electronic structure, halfmetal
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:   Indian Inst Informat Technol Design Mfg
  • 被引频次:   10
  • DOI:   10.1016/j.apsusc.2016.10.178
  • 出版年:   2017

▎ 摘  要

Half metals are the primary ingredients for the realization of novel spintronic devices. In the present work, by employing density functional theory based first-principles calculation, we predict half metallic behavior in fluorine passivated zigzag graphene nanoribbons (F-ZGNR). Four different structures have been investigated viz. one edge F passivated ZGNR (F-ZGNR-1), both edges F passivated ZGNR (F-ZGNR-2), F passivation on alternate sites in first configuration (alt-1) and F passivation on alternate sites in second configuration (alt-2). Interestingly, it is noticed that F passivation is analogous to H passivation (pristine), however, F-ZGNR are reckoned energetically more stable than pristine ones. An spin induced band gap is noticed for all F-ZGNR irrespective of their widths although its magnitude is slightly less than the pristine counterparts. With an external transverse electric field, ribbons undergo semiconducting to half metallic transformation. The observed half metallic character with enhanced stability present F-ZGNR as a better candidate than pristine ZGNR towards the realization of upcoming spintronic devices. (C) 2016 Elsevier B.V. All rights reserved.