P2<sub>1</sub>3 BN: a novel large-cell boron nitride polymorph

Fan, Qingyang; Wu, Nan; Chen, Shuai-Ming; Jiang, Li; Zhang, Wei; Yu, Xinhai; Yun, Sining

doi:10.1088/1572-9494/ac20ce

Cited by 18 publications

(6 citation statements)

References 60 publications

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“…For other BN polymorphs, most of them are semiconductor materials and have a wide bandgap of more than 4 eV, such as P42/mnm BN (6.13 eV [50]), Pbca BN (6.81 eV [22] and 6.79 eV [3]), Pm-3m BN (5.87 eV [56]), m-BN (4.629 eV [27]), Pnma BN (7.18 eV [28]), B4N4-II (5.32 eV [3]) and B4N4-I (4.86 eV [3]). Although the bandgap of P4/m BN is smaller than that of the above BN polymorphs, it is still larger than that of P213 BN (1.826 eV [32]). For P4/m BN, there are two hybridization modes of nitrogen atoms and boron atoms: sp 2 hybridization and sp 3 hybridization.…”

Section: Electronic Band Structuresmentioning

confidence: 78%

“…In contrast, the bandgaps of Pbca-BN, m-BN and P4/mbm BN are 5.399 eV, 4.629 eV and 4.8 eV [31], respectively. In addition to its super hard properties and wide bandgap, the BN polymorph has many other interesting properties, such as ductility in the case of P2 1 3 BN [32]. The B/G ratio of P2 1 3 BN is 2.220, which is close to that of dz4-BN [6] and larger than that of lz2-BN [6], while it is lower than that of cT8-BN [5].…”

Section: Introductionmentioning

confidence: 93%

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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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Section: Electronic Band Structuresmentioning

confidence: 78%

Section: Introductionmentioning

confidence: 93%

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

et al. 2021

Crystals

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“…The size of the deviation from the spherical angle can represent the anisotropy in Young’s modulus, ,,,, which can be represented by the ratio of the maximum value to the minimum value of Young’s modulus ( E max : E min ratio). The anisotropy in Young’s modulus of materials may have nothing to do with the crystal symmetry system.…”

Section: Results and Discussionmentioning

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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“…On the basis of space group and graph theory (RG 2 ), we established four novel carbon allotropes c- C 72 , t- C 80 , t -C 88 , and c -C 96 carbons. RG 2 has been successfully applied to the structural design of novel materials. − The theoretical calculations on physical properties in our work utilized first-principles calculations and were performed in the Cambridge Serial Total Energy Package (CASTEP) on the basis of density functional theory (DFT). , Exchange and correlation energy functions were carried out by adopting the generalized gradient approximation (GGA) developed by Perdew, Burke, and Ernzerhof (PBE) . We used a plane wave basis set with an energy cutoff of 400 eV.…”

Section: Calculation Methodsmentioning

confidence: 99%

Four Carbon Allotropes Form COT Structures

Fan

Liu

Jiang

et al. 2022

ACS Appl. Electron. Mater.

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On the basis of first-principles calculations, four carbon allotropes that form COT structures, c-C 72 , t-C 80 , t-C 88 , and c-C 96 carbons, are identified in this work. The microstructures of these four carbon allotropes are highly similar, and all have a porous structure and a density lower than those of most of the reported carbon allotropes. The dynamic and mechanical stability of c-C 72 , t-C 80 , t-C 88 , and c-C 96 carbons have been certified by elastic parameters and phonon spectra. The total energy of c-C 72 carbon is only 0.163 eV/atom greater than that of diamond, and it is more energetically favorable in comparison to the previously predicted carbon structures (such as oP144, C 96 , C 5 , Pmmm C 18 , etc.) at zero pressure. The electronic band calculations suggest that c-C 72 carbon exhibits semiconductor character with an indirect band gap of 2.27 eV, while t-C 80 , t-C 88 , and c-C 96 carbons have metallic nature. Due to their lower energy and lighter weight, c-C 72 , t-C 80 , t-C 88 , and c-C 96 carbons may possess the possibility of being applied in hydrogen storage and electronics.

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P2₁3 BN: a novel large-cell boron nitride polymorph

Cited by 18 publications

References 60 publications

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

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

Four Carbon Allotropes Form COT Structures

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P213 BN: a novel large-cell boron nitride polymorph

Cited by 18 publications

References 60 publications

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

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

Four Carbon Allotropes Form COT Structures

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P2₁3 BN: a novel large-cell boron nitride polymorph