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Title: Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.
Authors:
;  [1] ;  [2] ;  [3] ;  [1] ;  [3]
  1. Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)
  2. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  3. (United States)
Publication Date:
OSTI Identifier:
22300299
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; BORON NITRIDES; DEFECTS; GRAPHENE; IRRADIATION; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; ROTATION; SIMULATION; SUBSTRATES