Vol. 13, no.3, 2021


New polymorphic varieties of boron nitride with graphene-like structures

Dmitry S. Ryashentsev, Eugeny A. Belenkov

Chelyabinsk State University, https://www.csu.ru/
Chelyabinsk 454001, Russian Federation
E-mail: ryashentsev_dmitry@mail.ru, belenkov@csu.ru

Received March 09, 2021, peer-reviewed March 22, 2021, March 29, 2021

Abstract: First-principle calculations of the structure and electronic properties of four new polymorphic varieties of graphene-like boron nitride, the structure of which is similar to the structure of graphene polymorphs, the atoms in which are in the spirit of different structural positions, were performed by the density functional theory method in the generalized gradient approximation. As a result of the studies carried out, the possibility of stable existence of three monoatomic boron nitride layers: BN-L4-6-8a, BN-L4-6-8b and BN-L4-10 has been established. The BN-L4-12 layer is transformed into the BN-L4-6-8 layer during geometric optimization. The lengths of interatomic bonds in boron nitride monolayers vary in the range 1.4353 Å ÷ 1.4864 Å, and the bond angles in the range 84.05° ÷ 152.26°. The band gap of the BN layers varies from 3.16 eV to 3.90 eV. Sublimation energies are in the range from 16.67 eV/(BN) to 17.61 eV/(BN).

Keywords:boron nitride, crystal structure, polymorphism, ab initio calculations, electronic properties

UDC 538.911+538.915

RENSIT, 2021, 13(3):349-354 DOI: 10.17725/rensit.2021.13.349.

Full-text electronic version of this article - web site http://en.rensit.ru/vypuski/article/399/13(3)349-354e.pdf