Dense as diamond: Pn-C10, a superhard <i>sp</i>3 carbon allotrope

Li, Shuaiqi; Zhang, Jiawei; Wang, Junpu; Guan, Shixue; Li, Yuanyuan

doi:10.1063/5.0032528

Cited by 8 publications

(3 citation statements)

References 48 publications

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“…[99] A fully sp 3 -bonded indirect-bandgap (5.05 eV) material Pn-C 10 , possessing a small anisotropy in elasticity, a high crystal density of 3.56 g/cm 3 (high density comparable to diamond) and rhombic symmetry was predicted to be mechanically and dynamically stable (Vickers hardness 88.45 GPa and shear modulus 484 GPa). [100] Recently, another ultrahard, mechanically and dynamically stable body-centered tetragonal C 6 (called 'neoglitter'; space group I-4m2) carbon allotrope (Figure 35-A) with mixed sp 2 /sp 3 hybridizations was proposed by calculations. [101] It is predicted to have large shear and bulk moduli and metal-like electronic structure.…”

Section: Superhard Carbonsmentioning

confidence: 99%

Density Function Theory Predicted Carbon Allotropes: Recent Developments

et al. 2023

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The most recent data on experimentally undiscovered carbon allotropes, predicted by the Density Function Theory (DFT), are reviewed. Classic carbon allotropes, graphenes, carbon nanotubes, fullerenes and their hybrids are being studied using DFT and related methods, resulting a host of potentially existing forms based on 5‐, 6‐, 7‐member cycles and their distinct combinations. Also known are cyclocarbons and large carbon clusters, nanobelts and nanoribbons, liquid, metallic, semiconductive and superhard carbons, which could exist under high or low pressures. These carbon allotropes can contain C atoms in the same hybridization state or be as their mixture, for example sp2+sp3. For several carbon allotropes, possible synthesis methods, properties and applications are proposed.

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Section: Superhard Carbonsmentioning

confidence: 99%

Density Function Theory Predicted Carbon Allotropes: Recent Developments

et al. 2023

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“…B, C, N and O) can greatly satisfy the condition [10]. As a result, some of them have been reported, such as several C alltropes [9,[11][12][13], fused borophenes [14], BC 5 [15], c-BC 2 N [16], B 6 O [17,18], etc.…”

Section: Introductionmentioning

confidence: 99%

A new superhard material C₅N₂ assembled from diamane: a first-principles study

Shao

Qian

Kan

et al. 2023

J. Phys. D: Appl. Phys.

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Due to the shortage of diamond and cubic BN and the lack of other potential rivals, searching for suitable superhard materials is still attracting tremendous research interests, especially those with special properties except for semiconducting and insulating characteristics. Beyond previous synthetic methods, here we give a new approach of designing superhard materials (i.e., stacking diamane layers through chemical adsorption of molecules at the interface) via first-principles calculations. As a result, a superhard carbonrich C5N2 compound with monoclinic C2 symmetry is designed by inserting CN4 molecule between diamane layers, and it exhibits dynamical and mechanical stability at ambient environment. The hardness is estimated as 74.9 GPa, showing superhard nature. Different from indirect band gap insulators of diamond and cubic BN, C5N2 behaves as a direct band gap semiconductor with an energy gap of ∼2.10 eV. Besides, the properties of C5N2 can be effectively regulated by controlling the adsorbed molecules, for instance, it would turn into ferromagnetic phase with introduction of sp3 hybridized three-folded C atoms and sp2 hybridizedtwo-fold coordinated N atoms. The estimated Curie temperatures of some ferromagnetic superhard phases are preferably above room temperature. Additionally, these ferromagnetic phases show diverse electronic properties, such as spin gapless semiconductor, bipolar magnetic semiconductor, metal, etc. This work opens a potential way to design superhard materials and tailor their physical properties, and can arouse their applications in spintronic field.

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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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Dense as diamond: Pn-C10, a superhard sp3 carbon allotrope

Cited by 8 publications

References 48 publications

Density Function Theory Predicted Carbon Allotropes: Recent Developments

Density Function Theory Predicted Carbon Allotropes: Recent Developments

A new superhard material C₅N₂ assembled from diamane: a first-principles study

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

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Dense as diamond: Pn-C10, a superhard sp3 carbon allotrope

Cited by 8 publications

References 48 publications

Density Function Theory Predicted Carbon Allotropes: Recent Developments

Density Function Theory Predicted Carbon Allotropes: Recent Developments

A new superhard material C5N2 assembled from diamane: a first-principles study

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

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A new superhard material C₅N₂ assembled from diamane: a first-principles study