Electronic structure and energetics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mi>y</mml:mi></mml:msub><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mi>z</mml:mi></mml:msub></mml:mrow></mml:math>layered structures

Mazzoni, Mário S. C.; Nunes, R. W.; Azevedo, S.; Chacham, H.

doi:10.1103/physrevb.73.073108

Cited by 138 publications

(75 citation statements)

References 24 publications

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“…This model of (B 3 N 3 ) x (C 6 ) 1−x captured the main feature of these heterostructures. As shown by previous works [11,12], both stoichiometry and geometry change the band gap of B-C-N nanotube. The maximum band gap is achieved at B/N ratio of 1.…”

Section: Modeling and Computational Detailsmentioning

confidence: 76%

“…By varying h-BN concentration x, the domain size effect on mechanical properties of mono-layer hexagonal BNC heterostructures can be appropriately presented in our (B 3 N 3 ) x (C 6 ) 1−x model. We need to emphasis that although we only investigated the effect of stoichiometry of h-BN here, this domain model is different from point model of B x C y N z model at x = z where hexagonal (B 3 N 3 ) structure is not considered [11]. In other words, our model specified not only the stoichiometry of B/N ratio of 1, but also the hexagonal (B 3 N 3 ) and C 6 structures, to represent the two separated phases in heterogeneous h-BNC structures.…”

Section: Modeling and Computational Detailsmentioning

confidence: 99%

“…The h-BN domain size effect then can be represented by the h-BN concentration x in the model as (B 3 N 3 ) x (C 6 ) 1−x where (B 3 N 3 ) and (C 6 ) denote the nanodomain structure of h-BN monolayer and graphene, respectively. The proposed domain size effect model (B 3 N 3 ) x (C 6 ) 1−x is based on the results of previous studies of B x C y N z layered structures [11], layers and nanotubes [12,13], quantum dots and nanorods [14], and monolayer nanohybrids [15]. It is a general belief that the h-BN segregates in the h-BNC, and the system gains lower energy, larger band gap, and better thermal stability after phase segratation [1,12,15].…”

Section: Modeling and Computational Detailsmentioning

confidence: 99%

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Elastic properties of hybrid graphene/boron nitride monolayer

Peng

Zamiri

et al. 2012

Acta Mech

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Abstract.Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this paper, we report a firstprinciples density functional theory study of the h-BN domain size effect on the elastic properties of graphene/boron nitride hybrid monolayers (h-BNC). We found that both in-plane stiffness and longitudinal sound velocity of h-BNC linearly decrease with h-BN concentration. Our results could be used for the design of future graphene-based nanodevices of the surface acoustic wave sensors and waveguides.

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Section: Modeling and Computational Detailsmentioning

confidence: 76%

Section: Modeling and Computational Detailsmentioning

confidence: 99%

Section: Modeling and Computational Detailsmentioning

confidence: 99%

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Elastic properties of hybrid graphene/boron nitride monolayer

Peng

Zamiri

et al. 2012

Acta Mech

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“…Especially, theoretical and experimental investigations have indicated that visible light absorption and emission with tuneable wavelength can be achieved by controlling the carbon content in (B, N) rich BCN nanostructures, which then can be considered as metal-free light energy converters [33][34][35]. However, the study on this family of ternary photocatalysts is rather rare, although such materials fulfil basic requirements of photocatalysts, including being stable, visible-light responsive, and inexpensive.…”

Section: Science China Materialsmentioning

confidence: 99%

Photocatalytic water oxidation by layered Co/h-BCN hybrids

et al. 2015

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The search for new materials has progressed from metal-based photocatalysts to elemental semiconductors (C, Si, P, S, B) [11][12][13][14][15] and recently to metal-free binary materials and polymers, such as carbon nitride [16], boron carbide [17] and conjugated semiconductors [18][19][20]. These researches indicate that photon absorbing materials can be constituted by using lightweight elements such as carbon, nitrogen, and boron, opening up new opportunities for the selection of innovative and intriguing materials for artificial photosynthesis. It is of particular interest that some of these elements themselves (graphene [21], silicone [22]) or their combinations (h-BN, g-C 3 N 4 ) [23] can form layered structures with reduced thickness comparable to charge-diffusion distance, and thus if a semiconducting electronic structure was imparted in these materials, the fast separation of light-induced charge carrier would significantly benefit surface photoredox process that relied on the excitation and separation of electron-hole pairs and their subsequent participation in surface chemical reactions [24][25][26]. An interesting case of such a layered material is ternary h-BCN with tuneable ba nd gap energies between graphene (zero bandgap) and h-BN (bandgap = 5.6 eV) [27], which have the same atomic structure and share many similar properties. The hybridized phases of the two two-dimensional (2D) materials by atomic mixture of B, N, and C with broad composition ranges to create various layered semiconducting structures would produce new material functions complementary to graphene and h-BN, enabling a wide variety of electronic structures, applications and properties [28][29][30]. Such an emerging family of chemically inert and mechanically strong 2D materials practically allows the bandgap-engineered applications in heterogeneous photocatalysis by creating a medium-gap ternary semiconductor, in which the band gap, redox energy levels, p/n-type properties and surface acid-base chemistry can in principle be modulated by rational design and synthesis [31,32].A hexagonal boron carbon nitride (h-BCN) semiconductor was applied to intercalate cobalt ions to catalyze oxygen evolution reaction (OER) with light illumination, without using noble metals. The h-BCN with high specific surface area showed a strong chemical affinity towards metal ions due to the "lop-sided" densities characteristic of ionic B-N bonding, enabling the creation of metal/h-BCN hybrid layered structures with unique properties. As exemplified here by Co/h-BCN for water oxidation catalysis, after intercalating cobalt ions in the h-BCN host, the photocatalytic activity of the resultant layered hybrid is optimized due to their synergic catalysis that promotes charge separation and lowers reaction barriers. This finding promises a new nobel-metal-free nanocompsite using cost-acceptable and earth-abundant sust ances for photocatalytic OER, and enables the facile design of duel catalytic cascades by merging transition metal catalysis with h-BCN (photo)catalys...

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“…The structural similarity between graphene (G) and h-BN motivates the alloying of the two to achieve ternary hexagonal boron-carbon-nitride (h-BC x N) composite with tunable electronic properties [5][6][7][8][9][10][11] . However, the ability to undergo homophilic (C-C) as well as heterophilic (C-B, C-N and BN) in h-BC x N generates a rich variety of polymorphic structures, making the precise control of their chemical stoichiometry and geometry formidable.…”

mentioning

confidence: 99%

Order–disorder transition in a two-dimensional boron–carbon–nitride alloy

et al. 2013

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Two-dimensional boron-carbon-nitride materials exhibit a spectrum of electronic properties ranging from insulating to semimetallic, depending on their composition and geometry. Detailed experimental insights into the phase separation and ordering in such alloy are currently lacking. Here we report the mixing and demixing of boron-nitrogen and carbon phases on ruthenium (0001) and found that energetics for such processes are modified by the metal substrate. The brick-and-mortar patchwork observed of stoichiometrically percolated hexagonal boron-carbon-nitride domains surrounded by a network of segregated graphene nanoribbons can be described within the Blume-Emery-Griffiths model applied to a honeycomb lattice. The isostructural boron nitride and graphene assumes remarkable fluidity and can be exchanged entirely into one another by a catalytically assistant substitution. Visualizing the dynamics of phase separation at the atomic level provides the premise for enabling structural control in a two-dimensional network for broad nanotechnology applications.

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Electronic structure and energetics ofBxCyNzlayered structures

Cited by 138 publications

References 24 publications

Elastic properties of hybrid graphene/boron nitride monolayer

Elastic properties of hybrid graphene/boron nitride monolayer

Photocatalytic water oxidation by layered Co/h-BCN hybrids

Order–disorder transition in a two-dimensional boron–carbon–nitride alloy

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