Electronic and structural properties of vacancy endowed BCN heterostructures

[Display omitted] •Pentagon reconstruction of carbon-carbon bonds is observed for G/hBN and hBN/G sheets.•Nitrogen monovacancy defect on G/hBN sheets induces a boron-boron reconstruction.•Boron-boron reconstruction effect is not observed in hBN/G sheets.•G/hBN heterostructures with nitrogen monovaca...

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Bibliographic Details
Published in:Chemical physics letters 2019-06, Vol.724, p.103-109
Main Authors: dos Santos, Ramiro M., Aguiar, Acrisio L. de, Ribeiro Junior, Luiz Antonio, Rocha Martins, Jonathan da
Format: Article
Language:English
Subjects:
Boron-Nitride Sheets
DFT
Electronic properties
Graphene
Monovacancy
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Summary:[Display omitted] •Pentagon reconstruction of carbon-carbon bonds is observed for G/hBN and hBN/G sheets.•Nitrogen monovacancy defect on G/hBN sheets induces a boron-boron reconstruction.•Boron-boron reconstruction effect is not observed in hBN/G sheets.•G/hBN heterostructures with nitrogen monovacancy have non-zero magnetic moment.•hBN/G heterostructures with nitrogen monovacancy are metallic. The role played by single-atom vacancies on the electronic properties of in-plane heterostructures composed of graphene islands and hexagonal boron-nitride sheets is studied in the framework DFT calculations. Our findings show that boron monovacancy does not induce any nitrogen-nitrogen reconstruction whereas the carbon one induces a pentagonal reorganization for the carbon-carbon bonds. The removal of a nitrogen atom can yield a boron-boron reconstruction. However, such a bond arrangement does not take place in some cases suggesting that the relative mixing of carbon islands in hBN sheets improves the stability of boron-boron bonds.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2019.03.043