Theoretical study of the stability and formation methods of layer diamond-like nanostructures

V.A. Greshnyakov, E.A. Belenkov show affiliations and emails
Received  23 September 2020; Accepted  07 October 2020
This paper is written in Russian
Citation: V.A. Greshnyakov, E.A. Belenkov. Theoretical study of the stability and formation methods of layer diamond-like nanostructures. Lett. Mater., 2020, 10(4) 457-462


Structure formation of diamond-like bilayers.In this article, a theoretical study of the structure, stability, electronic properties and formation process of new two-dimensional diamond-like DL3-12 and DL4‑6‑12 nanostructures is carried out using the density functional theory method. As a result of the calculations, it is established that the structures of these diamond-like bilayers can be obtained in the process of model cross-linking of two identical graphene L3-12 or L4‑6‑12 layers. The DL3-12 and DL4‑6‑12 bilayers have hexagonal unit cells with the lattice parameters of 5.8204 and 7.5116 Å, respectively. The calculated surface density of DL3-12 and DL4‑6‑12 bilayers is 0.082 and 0.098 μg / cm2, respectively, and exceeds the density of hexagonal graphene by 7 – 28 %. The structure of the studied diamond-like bilayers contains pores with a maximum diameter of ~4.5 Å. The calculation of the electronic properties showed that the DL3-12 and DL4‑6‑12 bilayers should be semiconductors with the direct band gap widths of 1.7 and 2.3 eV, respectively. It is also found that the diamond-like DL3-12 bilayer is stable up to 200 K, whereas the DL4‑6‑12 bilayer stable up to 210 K. In the region of these temperatures, a slight corrugation of the diamond-like bilayers occurs. Destruction of the bilayers is observed at higher temperatures. The most probable method for producing the DL3-12 and DL4‑6‑12 bilayers consists in strong uniaxial compression of two graphene layers. The diamond-like DL3-12 bilayer can be formed from L3-12 graphene at pressures exceeding 16.7 GPa, while the DL4‑6‑12 bilayer can be formed from L4‑6‑12 graphene at 8.6 GPa.

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