Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4870097
Keywords
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Funding
- Priority Research Center Program through the National Research Foundation of the Korea Government
- Basic Science Research Program through the National Research Foundation of the Korea Government [2013R1A1A2009131]
- National Research Foundation of Korea [2010-0020207, 2013R1A1A2009131] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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. (C) 2014 AIP Publishing LLC.
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