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.

在这项研究中，我们采用了第一性原理计算来研究各种点缺陷（例如，SnO单层（ML）中的空位和杂质）对电子和磁性的影响。我们的结果表明，形成能的大小按B> C> N的顺序降低，这可能受不同的电负性影响。所有这些有缺陷的系统，缺陷都会在带隙中诱发一些缺陷能级，并显着提高捕获O ₂分子的吸附强度。对O ₂分子的吸附能和电子性质的分析表明，游离O ₂有很强的相互作用有缺陷的单层膜。这些发现可能提供有用的信息，以了解存在缺陷时SnO单层中的磁性起源。此外，我们的工作可能会提供一种将SnO ML用作氧还原反应和气体传感器设备中催化剂的有用方法。