Unraveling the electronic properties of silicon carbide monolayers with Si/C vacancies

Abstract

This study discusses the structural features and electronic properties of silicon carbide monolayers (SiCMLs) in which the loss of a neutral Si or C atom leads to the formation of vacancy defects. 2D periodic models were compared from the standpoint of the energetic preference of their various metastable atomic configurations. The energy properties of SiCML models vary widely and depend on the type of ordering of silicon atoms in the layer plane. The electronic properties of SiCMLs were analyzed using the spin density distributions, electron localization function, and phase-space defined Fisher information density (PS-FID). It was discovered that the PS-FID function allows distinguishing the domains of unpaired electrons from the domains of a lone electron pair. The study characterizes the types of C⋯C, C–Si, and Si–Si bonds forming between the atoms of defect selvedge. Some of the C⋯C bonds can be attributed to typical tetrel bonds.