Half-metallicity in hybrid graphene/boron nitride nanoribbons with dihydrogenated edges

Yuling Liu, Xiaojun Wu, Yu Zhao, Xiao Cheng Zeng, Jinlong Yang

Research output: Contribution to journalArticle

88 Scopus citations

Abstract

Motivated by successful fabrication of monolayer materials consisting of hybrid graphene and boron nitride domains (Ci, L.; et al. Nat. Mater. 2010, 9, 430-435), we report a first-principles study of hybrid graphene/boron nitride (C-BN) nanoribbons with dihydrogenated edge(s). The first-principles study suggests that hybrid C-BN nanoribbons can possess half-metallicity with a certain range of widths for the graphene and BN sections. In general, the hybrid C-BN nanoribbons, either in HC1HB 2-(C2)m(BN)n or HC 2HB2-(C2)m(BN) n form, can undergo the semiconductor-to-half-metal-to-metal transitions as the width of both graphene and BN nanoribbons increases. The calculated electronic structures of the hybrid C-BN nanoribbons suggest that dihydrogenation of the boron edge can induce localized edge states around the Fermi level, and the interaction among the localized edge states can lead to the semiconductor-to-half-metal-to-metal transitions.

Original languageEnglish (US)
Pages (from-to)9442-9450
Number of pages9
JournalJournal of Physical Chemistry C
Volume115
Issue number19
DOIs
StatePublished - May 19 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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