Superhard monoclinic BN allotrope in M-carbon structure

Tian, Yuanye; Kou, Chunlei; Lu, Ming‐Chun; Yan, Yan; Zhang, Dandan; Li, Wenjing; Cui, Xiangyue; Zhang, Songbo; Zhang, Miao; Gao, Lili

doi:10.1016/j.physleta.2020.126518

Cited by 5 publications

(3 citation statements)

References 34 publications

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“…In particular, many important achievements have been made in the exploration of superhard materials and electronic materials for light elements. − As a new generation of semiconductor materials, 3C BN can not only be used to fabricate electronic devices under extreme conditions such as high temperature, high frequency, and high power but also have wide application prospects in deep ultraviolet luminescence and detectors. Boron nitride materials may exhibit excellent properties of superhardness, − ductility, − , an ultrawide bandgap, − or, more rarely, the electronic property of metallicity. − …”

Section: Introductionmentioning

confidence: 99%

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Fan,

Zhao,

Zhao

et al. 2023

Crystal Growth & Design

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BN polymorphs are important basic materials in superhard materials, as well as in other industrial fields and in microelectronics. The ground-state phase of BN polymorphs has a 3C stacking order. In addition to 3C, eight BN polymorphs (2H, 4H, 5H, 6H-I, 6H-II, 7H-I, 7H-II, and 7H-III) are produced by a random sampling strategy combined with group theory and graph theory (RG 2 ) in this work. It is found that the stack order of 2−7H BN polymorphs is basically similar to that of 3C BN, although with a slight difference. The calculated total energy of these 2−7H BN polymorphs is only 4−17 meV/atoms higher than that of 3C BN, and they are all dynamically and mechanically stable. In addition, their thermal stability at 1000 K is also studied by ab initio molecular dynamics (AIMD) techniques. A combination of tensile stress and hardness is sufficient to prove that BN is a superhard material in 2−7H BN polymorphs. The band gaps of 2−7H BN polymorphs are in the range of 6.19−6.98 eV, and they can be considered as promising ultrawide-bandgap semiconductors. Finally, the anisotropy in Young's modulus and X-ray diffraction (XRD) patterns of 2−7H BN polymorphs are also investigated in this work.

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Section: Introductionmentioning

confidence: 99%

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Fan,

Zhao,

Zhao

et al. 2023

Crystal Growth & Design

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“…As an isoelectronic structure in carbon materials, boron nitride has many polymorphs, such as sp 3 hybridizations [1][2][3][4], sp 2 hybridizations [5][6][7][8] and sp 2 + sp 3 hybridization BN [9], similar to carbon structures having many allotropes, including sp 3 hybridizations [10][11][12][13][14], sp 2 hybridizations [15][16][17][18] and sp 2 + sp 3 hybridizations [19][20][21]. Cubic boron nitride (c-BN) is potentially a third-generation semiconductor material with properties that make it suitable for electronic devices working under extreme circumstances, as well as deep UV luminescence emitters and detectors.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

et al. 2021

Crystals

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The crystal structure, mechanical anisotropy, elastic properties and electronic characteristics, as well as the stability, of P4/m BN are predicted by means of density functional theory. In this work, BN in the P4/m phase demonstrates mechanical and dynamical stability. Compared with the values of bulk B, E and G in the P4/m phase, the B of BN in the P4/m phase is greater than that of dz4 BN, while the G and E of P4/m BN are greater than those of Pnc2 BN and dz4 BN. The ratio of the bulk-to-shear modulus for P4/m BN is less than 1.75 and dz4 BN, dz2 BN and lzlz2 BN, indicating that P4/m BN is more brittle than dz4 BN, dz2 BN and lzlz2 BN. P4/m BN exhibits stronger mechanical anisotropy in G and E than Pbca BN, P42/mnm BN and Pm-3m BN but much weaker mechanical anisotropy than P4/mbm BN, B7N7, B11N11 and B15N15. In addition, P4/m BN is a quasi-direct bandgap semiconductor, and the difference between the direct and the indirect bandgap is 0.008 eV. In order to obtain further characteristics of P4/m BN for future synthetic verification, the X-ray diffraction (XRD) patterns for P4/m BN are also calculated. Given its properties, P4/m BN is a good candidate for photoelectric devices.

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“…Boron and nitride can easily form strong covalent bonds at high pressure, and much research effort has explored superhard boron nitride materials such as 𝑐-BN, [3,4] 𝑤-BN, [33] 𝑝-BN, [34] 𝑏𝑐𝑡-BN, [35] 𝑜-BN, [35,36] M-BN, [37] 𝑃 𝑚𝑛2 1 BN, [38] 𝑡-BN, [39] 𝑐𝑚-BN, [40] Z-BN, [41] 𝑃 𝑏𝑐𝑎-BN, [42] and 𝑝𝑐𝑡-BN, [43] which possess estimated Vickers hardness values of 47-67 GPa. Recently reported non-stoichiometric B-N compounds, such as B 6 N, [44,45] B 3 N 5 , [46] B 3 N 4 , [47] B 2 N 3 , [48] B 13 N 2 , [49−53] are potential new superhard materials.…”

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confidence: 99%

Prediction of Superhard BN₂ with High Energy Density*

Zhang¹,

Lin²,

Zou³

et al. 2021

Chinese Phys. Lett.

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Considering that pressure-induced formation of short, strong covalent bonds in light-element compounds can produce superhard materials, we employ structure searching and first-principles calculations to predict a new class of boron nitrides with a stoichiometry of BN2, which are stable relative to alpha-B and alpha-N2 at ambient pressure. At ambient pressure, the most stable phase has a layered structure (h-BN2) containing hexagonal BN layers between which there are intercalated N2 molecules. At 25 GPa, a three-dimensional P42/mmc structure with single N–N bonds becomes the most stable. Dynamical, thermal, and mechanical stability calculations reveal that this structure can be recovered under ambient conditions. Its calculated stress-strain relations demonstrate an intrinsic superhard nature with an estimated Vickers hardness of ∼43 GPa. This structure has a potentially high energy density of ∼4.19 kJ/g.

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Superhard monoclinic BN allotrope in M-carbon structure

Cited by 5 publications

References 34 publications

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

Prediction of Superhard BN₂ with High Energy Density*

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Superhard monoclinic BN allotrope in M-carbon structure

Cited by 5 publications

References 34 publications

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

Prediction of Superhard BN2 with High Energy Density*

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Prediction of Superhard BN₂ with High Energy Density*