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Electronic structure and stability of layered superlattice composed of graphene and boron nitride monolayer
- Source :
- Physical Review B. 83
- Publication Year :
- 2011
- Publisher :
- American Physical Society (APS), 2011.
-
Abstract
- We study superlattices with alternate stacking of graphene and boron nitride monolayers. We propose several candidate stacking sequences of the superlattices, and optimize their geometries based on the energetics in the framework of the density functional theory. From the total energies of the superlattices with the candidate stacking sequences, we identify the most stable stacking sequence. The atomic configuration of the superlattice with the most stable stacking sequence is found to have the shortest B-C distance among all the optimized superlattice geometries, indicating a strong interaction between the carbon and boron atoms. We also study the electronic structure of the superlattices in detail. It is revealed that the most stable structure exhibits metallic electronic properties.
- Subjects :
- Condensed Matter::Quantum Gases
Materials science
Graphene
Superlattice
Stacking
chemistry.chemical_element
Electronic structure
Condensed Matter::Mesoscopic Systems and Quantum Hall Effect
Condensed Matter Physics
Electronic, Optical and Magnetic Materials
law.invention
Condensed Matter::Materials Science
chemistry.chemical_compound
chemistry
Chemical physics
law
Boron nitride
Monolayer
Density functional theory
Boron
Subjects
Details
- ISSN :
- 1550235X and 10980121
- Volume :
- 83
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi.dedup.....fb61f20f7435f16f5ee737f1e09c82e2