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Structural diversity, large interlayer spacing and switchable electronic properties of graphitic systems

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Abstract

Recent experiments reported a substantial toughening of nanotwinned diamond (nt-diamond) composite with coherently interfaced diamond polytypes (different stacking sequences). This discovery emphasizes the diversity of graphite-like structures in carbon onion precursors for synthesizing nt-diamond composite. We designed five new graphitic polytypes to investigate structural diversity in graphitic systems. Under ambient pressure, the energies of all the proposed polytypes are between those of graphite (AB structure) and a previously predicted AA structure. Dynamic and elastic stability results showed that four structures (AB'C', AB'D', AAB and ABCB) can be stable under ambient pressure. These four structures all have a large interlayer distance comparable to those in carbon onion and turbostratic graphite. Chiral graphitic structures (AB'D' and AB'C') with reversible electrical properties under slight stress might be responsible for the controversy about the bandgap of graphitic samples. Therefore, these four structures are most likely to be a part of the structures existing in carbon onion and turbostratic graphite or are structural defects in graphitic samples.

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Acknowledgements

This work was supported by the national key research and development program of China (Grant No. 2018YFA0305900) and the national natural science foundation of China (Grants Nos. 91963203, 51722209, 51272227 and 51525205). Z. Zhao acknowledges NSF for Distinguished young scholars of Hebei Province of China (Grants No. E2018203349). K. Luo also acknowledges the project funded by China postdoctoral science foundation (2017M620097).

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Authors and Affiliations

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

    Qiaoyi Han, Kun Luo, Lei Sun, Bing Liu, Qi Gao, Zihe Li, Pan Ying, Zhisheng Zhao, Bo Xu & Julong He

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

    Kun Luo & Pan Ying

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

    Quan Huang

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Han, Q., Luo, K., Sun, L. et al. Structural diversity, large interlayer spacing and switchable electronic properties of graphitic systems. J Mater Sci 56, 5509–5519 (2021). https://doi.org/10.1007/s10853-020-05657-5

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