Fluorinating hexagonal boron nitride/graphene multilayers into hybrid diamondlike nanofilms with tunable energy gap

Zhuhua Zhang, Xiao Cheng Zeng, Wanlin Guo

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

Using ab initio calculations and quantum molecular dynamics simulations, we demonstrate that a few layers of graphene sandwiched between hexagonal boron nitride (h-BN) layers can undergo spontaneous transformation into hybrid cubic BN-diamond (c-BN/Dmd) nanofilms upon fluorination. This spontaneous transformation stems from the remarkably higher stability of thin c-BN/Dmd nanofilm with sp3 hybridization over the precursor multilayer with sp2 hybridization and is promoted by strong selectivity of fluorination with the boron atoms of the coating BN layers. Upon increasing the total number of multilayers, however, the transformation is no longer spontaneous due to emergence of the energy barrier. Nevertheless, adding more h-BN layers to the hybrid nanofilm can assist the transformation into c-BN/Dmd nanofilms upon fluorination. The electronic properties of the c-BN/Dmd nanofilms can be tuned by controlling the ratio of the BN component and film thickness, which can yield narrow-gap semiconductors for novel electronic applications. In addition, the energy gap in the nanofilms can be modulated linearly by applying external electric fields.

Original languageEnglish (US)
Pages (from-to)21678-21684
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number44
DOIs
StatePublished - Nov 10 2011

ASJC Scopus subject areas

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

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