Understanding the role of nitrogen vacancies on the electronic and magnetic properties of 2D SiN nanosheets

Defects like vacancies are a viable method to modify the properties of 2D materials. Thus, for more insights into the defect mechanism, herein we have explored the impact of nitrogen vacancies on the electronic and magnetic properties of 2D SiN nanosheet using density functional theory (DFT) calculations. The pristine SiN monolayer is a nonmagnetic semiconductor having a band gap of 1.73[Formula: see text]eV. However, the variation in the band gap and total magnetic moment is observed when the pristine SiN nanosheet is subjected to different concentrations of nitrogen vacancies (3.125%, 6.25% and 9.375%). A transition of SiN nanosheet from a nonmagnetic semiconductor to a magnetic half-metal is observed due to the introduction of nitrogen vacancy. We believe that this study will provide a good insight into the defect mechanism for engineering the material’s properties for applications like spintronics and optoelectronics.