Two-dimensional C/BN core/shell structures

Cahangirov, Seymur; Çiraci, S.

doi:10.1103/physrevb.83.165448

Cited by 29 publications

(27 citation statements)

References 46 publications

(65 reference statements)

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“…[8][9][10] Graphene is a semi-metal without an obvious band gap, 11-13 but conversely, single-layer h-BN has a wide band gap of up to 5.9 eV. 6 Hence, it is difficult to integrate these two materials in electronic devices, and appropriate modification of the energy band structure is necessary.…”

Section: Introductionmentioning

confidence: 99%

Electronic states in hybrid boron nitride and graphene structures

Zhao

Huang

et al. 2013

Journal of Applied Physics

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The energy bands and electronic states of hybrid boron nitride (BN) and graphene structures are studied by first principle calculations. The electronic states change from semi-metallic to insulating depending on the number of B and N atoms as well as domain symmetry. When there are unequal numbers of B and N atoms, mid-gap states usually appear around the Fermi level and the corresponding hybrid structure possesses magnetic and semi-metallic properties. However, when the numbers of B and N atoms are equal, a band gap exists indicative of a semiconducting or insulating nature which depends on the structural symmetry. V C 2013 AIP Publishing LLC.

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Section: Introductionmentioning

confidence: 99%

Electronic states in hybrid boron nitride and graphene structures

Zhao

Huang

et al. 2013

Journal of Applied Physics

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“…Such a kind of hybridized sheet has also been studied in a recent theoretical work. 18,19 Because graphene is semimetallic, and graphene flakes can be magnetic, we hypothesized that it may be possible to modulate the electronic and magnetic properties by introducing graphene flakes into a BN sheet. We address the following questions: How does the energy band gap change with the shape, size, and concentration of graphene flakes?…”

Section: Introductionmentioning

confidence: 99%

Tuning the band gap and magnetic properties of BN sheets impregnated with graphene flakes

et al. 2011

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The BN sheet is a nonmagnetic wide-band-gap semiconductor. Using density functional theory, we show that these properties can be fundamentally altered by embedding graphene flakes. Not only do graphene flakes preserve the two-dimensional (2D) planar structure of the BN sheet, but by controlling their shape and size, unexpected electronic and magnetic properties also emerge. The electronic band structure can be tuned from a direct gap to an indirect gap, the energy gap can be further modulated by changing the bonding patterns, and both hole injecting or electron injecting can be achieved by tailoring the triangular embedding pattern. Furthermore, the Lieb theorem still holds, and the embedded triangular graphene flakes become ferromagnetic with full spin polarizations of the introduced electrons or holes, opening the door to their use as spin filters. The study sheds new light on hybrid single-atomic-layer engineering for unprecedented applications of 2D nanomaterials.

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“…The formation extended B n N n honeycomb structure can be achieved directly in the course of epitaxial growth of graphene and single layer BN. 48,49 As for a GNM with C 12 , it is a nonmagnetic semimetal because the carbon atoms at the edge are dimerized. Analysis of the orbital character of linearly crossing π and π * bands near the K point using isosurface charge densities suggests that these bands originate from bonding and antibonding combinations of π orbitals at the neck and around the C 6 hole.…”

Section: -4mentioning

confidence: 99%

Structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes from first principles

Şahin

Çiraci

2011

Phys. Rev. B

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Motivated by the state of the art method for fabricating high-density periodic nanoscale defects in graphene, the structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes including diverse morphologies of adatoms and holes are investigated by means of first-principles calculations within density functional theory. It is found that various patterns of adatom groups yield metallic or semimetallic, even semiconducting, behavior and specific patterns can be in a magnetic state. Even though the patterns of single adatoms dramatically alter the electronic structure of graphene, adatom groups of specific symmetry can maintain the Dirac fermion behavior. Nanoholes forming nanomesh are also investigated. Depending on the interplay between the repeat periodicity and the geometry of the hole, the nanomesh can be in different states ranging from metallic to semiconducting including semimetallic states with the bands crossing linearly at the Fermi level. We showed that forming periodically repeating superstructures in a graphene matrix can develop a promising technique for engineering nanomaterials with desired electronic and magnetic properties.

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Two-dimensional C/BN core/shell structures

Cited by 29 publications

References 46 publications

Electronic states in hybrid boron nitride and graphene structures

Electronic states in hybrid boron nitride and graphene structures

Tuning the band gap and magnetic properties of BN sheets impregnated with graphene flakes

Structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes from first principles

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