Charge properties and stability of 2D silicon carbide

Abstract

In this paper, low-dimensional silicon carbide (SiC) obtained on the basis of SiC monolayers with a stoichiometric composition of 1:1 and a number of layers from 1 to 3 has been studied based on the quantum-chemical analysis of the structure and charge properties of this material. The redistribution of the electron density registered in a stack of graphene-like SiC layers allowed us to propose a method of identification of low-dimensional silicon carbide structures. The analysis of geometric and energy parameters made it possible to suggest the sustainable existence of two structural types of 2D-SiC, which differ in the way they are positioned within the layers. As a result of the analysis of the effective charge magnitude, the correlation between this parameter and the geometry of the optimized structure was established. It is proved that taking into account the charge properties of low-dimensional silicon carbide makes it possible to trace the structural changes in the system, identify a specific allotrope, and establish the order of the monolayers.