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Structure, Electronic Properties, and Stability of Carbon Double Layers Composed of Atoms in the sp3-Hybridized State

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Abstract

The structure and properties of layered polymorphic types of diamond, so-called binary diamond-like layers (DLs), have been simulated by quantum-mechanical methods. These diamond-like layers consist of completely polymerized bilayer graphenes L6, L4–8, L3–12, L4–6–12, and L5–7. Calculations based on a method of the density functional theory demonstrate that diamond-like DLs can be prepared by subjecting initial bilayer graphenes to strong uniaxial compression normally to the axis of these layers in the pressure range 8.6–51.4 GPa. If graphene layers consisting of topological defects are used as precursors, the phase transition pressure drops several-fold compared with normal graphene L6. The L4–6–12 DL has a minimal layer density (0.98 mg/m2) and maximal pore diameter (4.56 Å). Unlike graphene and diamond, all DLs are expected to be semiconductors with a direct band gap of 1.36–2.38 eV. It has been found by means of molecular dynamics simulation that DLs DL6, DL4–8, DL4–6–12, and DL5–7 under normal pressure can be stable at 300 K, where the DL3–12 is expected to be unstable above 260 K. The most stable diamond-like DL, DL6, and a 3D phase on its basis are expected to offer a high mechanical performance. In synthesized carbon materials, this DL can be uniquely identified from a theoretical Raman spectrum and an X-ray absorption spectrum.

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Funding

This study was supported by the Russian Foundation for Basic Research and Chelyabinsk Oblast Administration (project no. 20-43-740015).

V. A. G. thanks the Foundation for Support of Yong Scientists of Chelyabinsk State University for partial financial support.

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  1. Chelyabinsk State University, 454001, Chelyabinsk, Russia

    V. A. Greshnyakov & E. A. Belenkov

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  1. V. A. Greshnyakov
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Correspondence to E. A. Belenkov.

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Translated by V. Isaakyan

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Greshnyakov, V.A., Belenkov, E.A. Structure, Electronic Properties, and Stability of Carbon Double Layers Composed of Atoms in the sp3-Hybridized State. J. Exp. Theor. Phys. 133, 744–753 (2021). https://doi.org/10.1134/S1063776121120086

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