Lattice thermal conductivity and bandgap engineering of a three-dimensional <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si21.gif" overflow="scroll"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="italic">sp</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>-hybridized Dirac carbon material: HS-C48

Fu, Weida; Shang, Jiacheng; Zeng, Li; Cai, Y.

doi:10.1016/j.commatsci.2018.09.006

Cited by 10 publications

(3 citation statements)

References 65 publications

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“…Clearly, all nine independent elastic constants of Penta-C 20 are positive and satisfy the above criteria very well, thus proving the mechanical stability of Penta-C 20 . The elastic parameters of HS-C 48 [52], C 96 [18], superprismane [53], C 72 [54], K 6 -carbon, T-carbon [55], and diamond [56] are also listed in Table 2. C 11 , C 22 , and C 33 can be used to characterize the resistance of materials to elastic strain along the x-, y-, and z-axes.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

et al. 2020

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A metastable sp3-bonded carbon allotrope, Penta-C20, consisting entirely of carbon pentagons linked through bridge-like bonds, was proposed and studied in this work for the first time. Its structure, stability, and electronic and mechanical properties were investigated based on first-principles calculations. Penta-C20 is thermodynamically and mechanically stable, with equilibrium total energy of 0.718 and 0.184 eV/atom lower than those of the synthesized T-carbon and supercubane, respectively. Penta-C20 can also maintain dynamic stability under a high pressure of 100 GPa. Ab initio molecular dynamics (AIMD) simulations indicates that this new carbon allotrope can maintain thermal stability at 800 K. Its Young’s modulus exhibits mechanical anisotropy. The calculated ideal tensile and shear strengths confirmed that Penta-C20 is a superhard material with a promising application prospect. Furthermore, Penta-C20 is a direct band gap carbon based semiconducting material with band gap of 2.89 eV.

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Section: Mechanical Propertiesmentioning

confidence: 99%

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

et al. 2020

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“…Two-dimensional (2D) materials with graphene [4,7] as a representative have been widely studied for their potential applications in nanoelectronics, which is also one of the frontier topics in condensed matter physics and materials science [8][9][10]. With the development of technology and the deepening of research, an increasing number of studies focusing on carbon allotropes explorations have emerged [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Ultra-high thermal conductivity of two-dimensional C₂₃

Wang¹,

Gao²,

Peng³

et al. 2023

Nanotechnology

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High thermal conductivity is of great interest due to the novel applications in high-performance heat dissipation for microelectronic devices. Two-dimensional (2D) materials with graphene as a representative have attracted tremendous interest due to the excellent properties, where C23 is an emerging 2D allotrope of carbon with a large bandgap. In this paper, by solving the Boltzmann transport equation based on state-of-the-art first-principles calculations, the C23 is predicted to have an ultrahigh thermal conductivity of 2051.47 Wm−1K−1, which is on the same order of magnitude as graphene. Based on the comparative analysis among C23, graphene, and penta-graphene, it is shown that the unique spatial structure and the orbital hybridization of C23 lead to weak anharmonicity, which results in the large relaxation time of phonons and finally results in ultrahigh thermal conductivity. Our study is expected to promote the comprehensive understanding of thermal transport in C23 and shed light on future exploration of novel materials with high thermal conductivity.

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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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Lattice thermal conductivity and bandgap engineering of a three-dimensional sp2-hybridized Dirac carbon material: HS-C48

Cited by 10 publications

References 65 publications

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

Ultra-high thermal conductivity of two-dimensional C₂₃

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

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Lattice thermal conductivity and bandgap engineering of a three-dimensional sp2-hybridized Dirac carbon material: HS-C48

Cited by 10 publications

References 65 publications

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

Ultra-high thermal conductivity of two-dimensional C23

Theoretical Investigations of a BN Polymorph with sp2 + sp3 Hybridizations

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Product

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Ultra-high thermal conductivity of two-dimensional C₂₃