Vacancy Induced Electronic Properties of Two Dimensional Silicon Carbide: A First Principles Calculation

Recently, two dimensional silicon carbide (2D-SiC) has appeared as a fascinating nanomaterial due to its intriguing properties. Here in this paper, the effects of Carbon (C) and Silicon (Si) vacancies on the electronic properties of 2D-SiC nanosheets are investigated using first principle calculations. The electronic properties of 2D-SiC are found to be greatly dependent on their physical thickness and geometric configurations. We found that monolayer 2D-SiC has a direct bandgap of 2.71 eV that can be tuned by introducing vacancy defect. The number of the conduction band and the valence band are significantly increased in 2D-SiC for both C and Si vacancy defects. Moreover, the bandgap of 2D-SiC is decresed to 1.7028 eV and 2.4664 eV than that of the pure 2D-SiC (2.71eV) due to the incorporation of C and Si vacancies, respectively. The effect of spin orbital coupling combined with vacancies is also studied and a significant impact on the electronic structure of the 2D-SiC is found. These findings suggest that unlike silicene and graphene the monolayer 2D-SiC could be a decent candidate for spintronic and optoelectronic applications.