Abstract
In this study, we have employed the first-principles calculations to investigate the influence of various point defects such as vacancy and impurities in SnO monolayer (ML) through the electronic and magnetic properties. Our results demonstrate the magnitude of the formation energy decreases in the order of B > C > N, which may be influenced by the different electronegativities. All these defective systems, defects could induce some defect energy levels in the band gap and significantly enhance the adsorption strength for capture O2 molecule. The analysis of adsorption energy of O2 molecule and electronic properties reveal the strong interaction of free O2 with the defective monolayer. These findings may provide useful information to understand the origin of magnetism in the SnO monolayer in the presence of defects. Moreover, our work may provide a useful way to use of SnO ML as a catalyst in oxygen reduction reaction and gas sensor devices.
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