All <i>sp</i>2 hybridization BN polymorphs with wide bandgap

Fan, Qingyang; Wu, Nan; Yang, Runling; Zhang, Wei; Yu, Xinhai; Yun, Sining

doi:10.1063/5.0069491

Cited by 29 publications

(8 citation statements)

References 54 publications

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“…The anisotropy in the Young's modulus of cF320 is greater than tower carbon. If tower carbon and cF320 are isotropic materials, their 3D Young's modulus shape should be a regular sphere, and any deviation from the shape of the sphere indicates that they are anisotropic materials [59][60][61][62][63][64][65]. In figure 7(a), we further show the two-dimensional (2D) Young's modulus in (001), (011), (100), (101), (010), (110), and (111) planes.…”

Section: Resultsmentioning

confidence: 99%

Tower carbon: a new large-cell carbon allotrope

Fan¹,

Chen²,

Zhao³

et al. 2022

J. Phys.: Condens. Matter

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The structural development of novel carbon materials has always been a hot spot in theoretical and experimental research, due to carbon possess a wide range of applications in the fields of industry and electronic technology. In this work, an sp 2 + sp 3 hybrid carbon allotrope, named tower carbon, is proposed and studied based on density functional theory, including its structure, stability, electronic and mechanical properties. The crystal structure of tower carbon is like a Chinese classical architectural tower, so it is named tower carbon, which belongs to the cubic crystal system, and it is stable in thermodynamics, dynamics, and mechanics. The electronic band structure of tower carbon is calculated by Heyd–Scuseria–Ernzerhof hybrid functional. The results show that tower carbon is metallic material. In addition, the anisotropy factor of tower carbon and the directional dependence of Young’s modulus, shear modulus, and Poisson’s ratio are estimated. Compared with cF320, the tower carbon has less anisotropy.

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Section: Resultsmentioning

confidence: 99%

Tower carbon: a new large-cell carbon allotrope

Fan¹,

Chen²,

Zhao³

et al. 2022

J. Phys.: Condens. Matter

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“…In order to illustrate the deformation of the new BN material (Pm BN) with sp 3 hybridization, the strain-stress curve was studied and the results are shown in figure 3, from which the stress magnitude of the Pm BN in each direction can be obtained. At 0.18 along the [100] direction, the stress of the Pm BN is about 98 GPa, which is twice to three times larger than that in the hP24 BN, hP18-I BN and hP18-II BN [61]. In the direction along [010], the stress of Pm BN is about 78 GPa when the strain is 0.22.…”

Section: Resultsmentioning

confidence: 99%

“…It is twice as large as the stress of hP24 BN, hP18-II BN. As for the strain of 0.08 along the [001] direction, the stress of Pm BN is 12.53 GPa, which is larger than that of hP24 BN, hP18-I BN, mP36 BN [61] and hP18-II BN, especially twice as large as that of hP18-I BN, mP36 BN. This indicates that Pm BN can be used for superhard materials in these directions.…”

Section: Resultsmentioning

confidence: 99%

A novel superhard boron nitride polymorph with monoclinic symmetry

Fan¹,

Li²,

Zhao³

et al. 2022

Commun. Theor. Phys.

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In this work, a new superhard material named Pm BN is proposed. The structural properties, stability, mechanical properties, mechanical anisotropy properties, and electronic properties of Pm BN are studied in this work. Pm BN is dynamically and mechanically stable, the relative enthalpy of Pm BN is greater than that of c-BN, and in this respect, and it is more favorable than that of T-B3N3, T-B7N7, tP24 BN, Imm2 BN, NiAs BN, and rocksalt BN. The Young’s modulus, bulk modulus, and shear modulus of Pm BN are 327 GPa, 331 GPa, and 738 GPa, respectively, and according to Chen’s model, Pm BN is a novel superhard material. Compared with its original structure, the mechanical anisotropy of Young's modulus of Pm BN is larger than that of C14 carbon. Finally, the calculations of the electronic energy band structure show that Pm BN is a semiconductor material with not only a wide band gap but also an indirect band gap.

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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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All sp2 hybridization BN polymorphs with wide bandgap

Cited by 29 publications

References 54 publications

Tower carbon: a new large-cell carbon allotrope

Tower carbon: a new large-cell carbon allotrope

A novel superhard boron nitride polymorph with monoclinic symmetry

Four Carbon Allotropes Form COT Structures

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