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Title: Interlayer coupling enhancement in graphene/hexagonal boron nitride heterostructures by intercalated defects or vacancies

Hexagonal boron nitride (hBN), a remarkable material with a two-dimensional atomic crystal structure, has the potential to fabricate heterostructures with unusual properties. We perform first-principles calculations to determine whether intercalated metal atoms and vacancies can mediate interfacial coupling and influence the structural and electronic properties of the graphene/hBN heterostructure. Metal impurity atoms (Li, K, Cr, Mn, Co, and Cu), acting as extrinsic defects between the graphene and hBN sheets, produce n-doped graphene. We also consider intrinsic vacancy defects and find that a boron monovacancy in hBN acts as a magnetic dopant for graphene, whereas a nitrogen monovacancy in hBN serves as a nonmagnetic dopant for graphene. In contrast, the smallest triangular vacancy defects in hBN are unlikely to result in significant changes in the electronic transport of graphene. Our findings reveal that a hBN layer with some vacancies or metal impurities enhances the interlayer coupling in the graphene/hBN heterostructure with respect to charge doping and electron scattering.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Materials Science and Engineering, Seoul National University, Seoul 151-747 (Korea, Republic of)
  2. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  3. Department of Physics and Graphene Research Institute, Sejong University, Seoul 143-747 (Korea, Republic of)
Publication Date:
OSTI Identifier:
22253321
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BORON NITRIDES; CLATHRATES; COUPLING; DEFECTS; DOPED MATERIALS; GRAPHENE; IMPURITIES; SCATTERING