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Orthorhombic C36: a sp2–sp3 carbon with pressure-induced metallization and superconductivity

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Abstract

Because of their particular characteristics, searching for potential sp2–sp3 hybridized carbon allotropes has become the foundation of new functional materials in the future. Here, we design a novel carbon phase constructed by sp2–sp3 hybridized bonding networks with a 36-atom body-centered orthorhombic unit cell, termed oC36. oC36 shows thermodynamic stability comparable to most of the theoretically predicted sp3 carbons. The elastic and dynamical stability of oC36 is confirmed by the calculation results of elastic constants and phonon spectra. Analysis of electronic properties reveals that oC36 changes from semiconductivity to one-dimensional conductivity with external pressure exceeding approximately 4 GPa. The conductivity arises from the overlap of the valance and conduction bands owing to sp2 hybridized nonbonding carbon interactions as the lattice constant decreases. Electron–phonon coupling calculations indicate the superconductivity of oC36 under 25 GPa, and its λ and TC values are 0.50 and 10.7 K, respectively. Strikingly, the estimated hardness, tensile strength, and shear strength of oC36 reach remarkably high values of 69.5, 79.1, and 78.9 GPa, respectively, indicating its superhardness and ultra-incompressibility. Our research expands the scope of sp2–sp3 carbon allotropes and provides new ideas for the later theoretical design of carbon allotropes with switchable properties.

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Acknowledgements

This work was supported by National Key R&D Program of China (2018YFA0703400). K. Luo also acknowledges the Project funded by China Postdoctoral Science Foundation (2017M620097).

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Authors and Affiliations

  1. School of Mechanical Engineering, Yanshan University, Qinhuangdao, 066004, People’s Republic of China

    Junyun Chen

  2. State Key Laboratory of Metastable Materials Science and Technology, Center for High Pressure Science (CHiPS), Yanshan University, Qinhuangdao, 066004, People’s Republic of China

    Junyun Chen, Pan Ying, Yufei Gao, Xudong Wei, Baozhong Li & Kun Luo

  3. Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao, 066004, People’s Republic of China

    Pan Ying, Yufei Gao & Kun Luo

  4. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhengzhou, 450007, People’s Republic of China

    Quan Huan

Authors
  1. Junyun Chen
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  2. Pan Ying
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  3. Yufei Gao
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  4. Xudong Wei
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  5. Baozhong Li
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  6. Quan Huan
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  7. Kun Luo
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Contributions

PY and KL designed the research, JC, XW, YG and QH performed the calculations, JC, XW, YG, BL and QH, PY and KL analyzed the results, JC, PY and KL wrote the manuscript. All authors contributed the discussions.

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Correspondence to Pan Ying or Kun Luo.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Chen, J., Ying, P., Gao, Y. et al. Orthorhombic C36: a sp2–sp3 carbon with pressure-induced metallization and superconductivity. J Mater Sci 56, 17665–17673 (2021). https://doi.org/10.1007/s10853-021-06455-3

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  • DOI: https://doi.org/10.1007/s10853-021-06455-3

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