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QHOD-Net: A New Highly Metallic Two-Dimensional Carbon Allotrope Material

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Abstract

We propose a new two-dimensional metallic carbon allotrope named QHOD-net using first-principles calculations, the structure of which includes five carbon rings; quadrangular, pentagonal, hexagonal, octagonal, and decagonal. This metastable phase metallic carbon material displays anisotropic mechanical properties, and its smallest and largest in-plane stiffness have been calculated to be Ca = 261 GPa nm and Cb = 240 GPa nm, respectively, both much lower than for graphene. The Poisson's ratio is as low as 0.29, which has good toughness. The DFT indicates that QHOD-net is metallic with no bandgap in the entire BZ region and one band crosses the Fermi level. At the Fermi level, the electron density of states per atom is much higher, reaching ~ 0.297 eV/states/per atom. In addition, we have performed the 3D stacked structure of the two-dimensional structure QHOD-net, and the results of our study indicate that the stacked structure is a super-hard 3D carbon material (74.8 GPa nm). The two-dimensional structure QHOD-net contains a large number of tetragonal, pentagonal, octagonal, and decagonal carbon rings than the perfect hexagonal shape of ideal graphene. The disorder of the material is increased compared to that of graphene. It is this disorder that triggers these interesting findings, and in addition we provide a new strategy for the design of 2D structures with multiple carbon rings.

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Acknowledgements

This work was supported financially by the Scientific Research Fund of Yunnan Education Department (Grant Nos. 2020J0416 and 2019J0039); Key projects of basic research plan of Yunnan Science and Technology Department (Grant Nos. 202001AS070048, 202201AU070085).

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Authors and Affiliations

  1. School of Machinery and Communications, Southwest Forestry University, Kunming, 650224, China

    Detong Kong & Yuan Wang

  2. School of Big Data and Intelligent Engineering, Southwest Forestry University, Kunming, 650224, China

    Lihui Zhong

  3. City College, Kunming University of Science and Technology, Kunming, 650093, China

    Chengling Wu, Xiao Wang, Zhentao Yuan & Xingrui Zheng

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  1. Detong Kong
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  2. Lihui Zhong
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  3. Chengling Wu
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  4. Xiao Wang
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  6. Xingrui Zheng
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  7. Yuan Wang
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Correspondence to Lihui Zhong, Chengling Wu or Yuan Wang.

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Kong, D., Zhong, L., Wu, C. et al. QHOD-Net: A New Highly Metallic Two-Dimensional Carbon Allotrope Material. Trans Indian Inst Met 76, 829–835 (2023). https://doi.org/10.1007/s12666-022-02779-z

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