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WIREs Comput Mol Sci
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Recent advances in hybrid graphene‐BN planar structures

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Among the hotly investigated two‐dimensional (2D) materials, the hybrid graphene‐BN sheet is of special interest in the single‐atomic sheet family. Since graphene and BN sheet are the two most widely studied 2D materials, and they have the least lattice mismatch with each other while exhibiting very distinctive properties. Therefore, the hybridization between them provides unique flexibilities in tuning the properties which can change from nonmagnetic to ferromagnetic and from semiconducting to half‐metallic. The most impressive trait is that different from the functionalized graphene and BN sheet by hydrogenation, fluorination, or metal doping for the band engineering, the hybrid graphene‐BN sheet with similar properties remains single‐atomic. The combinations of different patterns with different sizes make the hybrid sheet rich in functionalities going beyond other 2D materials. In this overview, we briefly summarize the recent advances in hybrid graphene‐BN sheet, focusing on the modulations of physical and chemical properties by changing the hybrid configurations. Future research directions in this field are also discussed. WIREs Comput Mol Sci 2016, 6:65–82. doi: 10.1002/wcms.1237

(a) Photograph of a transparent BNC hybrid film on a quartz slide. (b) An AFM image shows the uniform thickness of a BNC hybrid film (scale bar: 1 µm). (c) Atomic model of the BNC hybrid film showing hybridized h‐BN and graphene domains. (d) An high‐resolution transmission electron microscope (HRTEM) image of a single‐layer region with Moiré pattern. (e) Current–voltage (I–V) characteristics of as‐grown BNC with different percentages in carbon measured at room temperature. (f) A resistance‐versus‐temperature curve for a typical BNC ribbon with a width of 5 µm and a length of 11 µm. The inset shows ln(R) as a function of T−1 in the temperature range from 50 to 100 K. (Reprinted with permission from Ref . Copyright 2010 Nature Publishing Group)
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(a) Ultraviolet–visible absorption spectra of different BNC hybrid films. (Reprinted with permission from Ref . Copyright 2010 Nature Publishing Group). (b) Comparison of absorption spectra for the hybrid structures with different levels of approximation including DFT‐RPA, GW‐RPA, and GW‐BSE. (c) Evolution of the DFT‐RPA optical absorption (expressed as the imaginary part of the dielectric tensor) for increasing sizes of the C domain. (Reprinted with permission from Ref . Copyright 2012 APS Publishing Group). (d) Boundaries between a C‐BN monolayer and PCBM fullerene. (e) Power conversion efficiency contour plot as a function of the C‐BN donor optical gap and conduction band offset. Constant efficiency level curves up to 21% are shown in the figure. Ref (f) ǁβǁ, βJ=1, and βJ=3 dependence on the covering area of B12N12 in the framework of C222 graphene flake at CAM‐B3LYP, BH&HLYP/6‐31G(d) level of theory. (Reprinted with permission from Ref . Copyright 2014 ACS Publishing Group)
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(a) The hexagonal hybrid BNC model used in Ref and was designated by the notation [R, W]. The red, gray, and blue spheres represent B, C, and N atoms, respectively. Electron effective mass (red circles) and hole effective mass (black squares) as a function of (b) C concentration and (c) band gap (Eg). The solid lines are linear fits to the data of graphene and BNC. Carrier mobility (μ) as a function of (d) C concentration and (e) band gap. (Reprinted with permission from Ref . Copyright 2013 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim Publishing Group). Schematics of BNC hybrid structures based devices in the form of (f) ‘w‐type’ and (g) ‘l‐type.’ (Reprinted with permission from Ref . Copyright 2012 ACS Publishing Group) (Reprinted with permission from Ref . Copyright 2011 ACS Publishing Group). (h) Transfer characteristics for the ‘w‐type’ FET for V DS = 0.6 V. (Reprinted with permission from Ref . Copyright 2012 ACS Publishing Group)
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(a) Calculated spin density of BN embedded in graphene. Positive and negative values of the spin density are shown by solid and dashed lines, respectively. (b) Calculated magnetic moment as a function of the difference between the number of B and N atoms in the graphene superlattices with triangular BN nanodots. (Reprinted with permission from Ref . Copyright 2010 AIP Publishing Group). (c) Spin density isosurface of graphene embedded in BN nanosheet. (d) Calculated magnetic moment as a function of the difference between the numbers of C atoms in different superlattices. (Reprinted with permission from Ref . Copyright 2011 APS Publishing Group)
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(a) Several stages of the simulated annealing procedure of sample. The blue, black, and white circles represent C, B, and N atoms, respectively. (Reprinted with permission from Ref . Copyright 2011 ACS Publishing Group). (b) The phase's progression from evenly distributed to total segregation. (c) The formation energies for the different phases of BC2N as shown in (b). (d) Activation energy of 1.63 eV/atom is required for this eight‐atom superlattice. (Reprinted with permission from Ref . Copyright 2011 AIP Publishing Group). (e) Schematic of the hexagonal and triangular graphene (BN) embedded BN (graphene) hybrid nanosheet. (f) The energies for the boron‐rich zigzag (red), armchair (purple), and nitrogen‐rich zigzag (blue) boundaries , as a function of chemical potential of B. (Reprinted with permission from Ref . Copyright 2011 ACS Publishing Group)
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(a) Schematic for formation of atomically thin lateral heterojunctions. (b) An optical image of a patterned graphene on Cu foil (Left) and subsequent growth of graphene (Right) as presented in Ref . (c) Optical image of the as‐grown BNC patterned layers on a Cu foil. Light areas are h‐BN and dark areas are graphene. (d) SEM image and (e) optical image of micrometer‐sized owl pattern as presented in Ref . Scale bars, 100 µm. (f) Schematic of graphene/h‐BN strip. (g) Optical image of graphene/h‐BN alternative strips on SiO2 substrate with a scale bar 10 µm. (h) Raman mapping at 2D peak (2700 cm−1) of the marked area in (g) (scale bar, 5 µm). (Reprinted with permission from Ref , Ref , and Ref . Copyright 2012, 2013, and 2014 Nature Publishing Group)
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(a) Stress–strain curves of the BN‐G nanosheets in armchair direction determined by empirical MD simulations. The percentage of BN domains is indicated. (b) The dependence of Young's modulus in armchair and zigzag directions on the concentration of BN in BN‐G. Temporal evolution of atomic stress distributions of the hybrid BN‐G nanosheets with 22.5% BN embedded in graphene when (c) 0.10 and (d) 0.27 tensile loading is applied along the armchair direction. (e) Yield strain and (f) yield stress in armchair and zigzag directions for different configurations. (Reprinted with permission from Ref . Copyright 2013 IOP Publishing Group)
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The distribution of charge density for the region at about 1.2 Å above/under the graphene plane along the z direction for (a) N‐doped graphene, (b) B‐doped graphene, (c) graphene with a BN molecule, (d) graphene with a (BN)3 cluster, (e) graphene with a (BN)12 cluster and (f) pure graphene, respectively. (Reprinted with permission from Ref . Copyright 2010 RSC Publishing Group). (g) Normalized resistance versus temperature curves of pure graphene and BNC samples. (h‐j) ln(R) versus inverse temperature (T−1) for the temperature range of 50–400 K. From top to bottom data for samples of B7.2N3.3C89.5, B3.1N2.0C94.9, and B1.3N3.4C95.3, respectively, are shown. (Reprinted with permission from Ref . Copyright 2010 ACS Publishing Group). (k‐n) Band gaps of various BNC hybrid nanosheets and graphene antidot lattices (red circles) as a function of W (width between graphene domains). (Reprinted with permission from Ref . Copyright 2010 ACS Publishing Group)
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