RESEARCH OF THE POSSIBILITY OF CREATING A TWO-DIMENSIONAL h-BCN LAYER

Evgeniya V. Boroznina

Candidate of Sciences (Physics and Mathematics), Associate Professor,

Department of Forensic Science and Physical Materials Science,

Volgograd State University
This email address is being protected from spambots. You need JavaScript enabled to view it.

Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Angelina A. Lebedeva

Student, Department of Forensic Science and Physical Materials Science,

Volgograd State University
This email address is being protected from spambots. You need JavaScript enabled to view it.
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Abstract. In this work, we evaluated the possibility of creating a bilayer crystal based on the BCN layer. Two-dimensional hexagonal BCN layer has opened new perspectives for science in the field of nanotechnology. This material is essentially graphene, in which some C-C bonds are replaced by B-N bonds. By adjusting the concentration of substituted bonds, the conductivity of this layer is regulated, that pure BN layer is a dielectric and graphene has excellent conductive characteristics. For this purpose, we have modelled molecular clusters of single- layer BCN (h-BCN) hexagonal structures and studied different orientations of the two BCN layers with respect to each other. The modelling of the h-BCN-based two-layer structure was carried out by means of bringing one layer closer to the other. Density functional theory DFT with B3LYP functional and 3-21G basis set was chosen as a computational method. Potential interaction energy curves of two BCN layers in different orientations relative to each other were obtained. Note that all potential curves are qualitatively similar. However, the values of potential energy of two-layer structures considered by us turned out to be different. The studies have shown that the creation of bilayer h-BCN is possible, but the formation of bilayer h-BCN from layers displaced relative to each other along the y-axis by Ѕ of the hexagon length is more energetically favourable. The interaction potential energy turned out to be insignificantly higher compared to other bilayer structures.

Key words: two-dimensional layer, two-dimensional carbo-nitride, BCN, layered structures, computer modelling of nanosystems.

This work is licensed under a Creative Commons Attribution 4.0 International License.

Attachments:

1_Boroznina, Lebedeva.pdf URL: https://ti.jvolsu.com/index.php/en/component/attachments/download/959

0 Downloads