The properties of pristine monolayer MoS₂, monolayer MoS₂ with an S-vacancy, and monolayer MoS₂ with an oxygen atom adsorbed on the S-vacancy are investigated by the first-principle method for different supercell sizes. For all defect concentrations, there are three gap states between the band gap for MoS₂ with a S-vacancy that are expected to trap the carriers. The adsorption of an oxygen atom on the S-vacancy can remove these trapping gap states and eliminate that effect. The formation energies, electronic structures, and stresses under different biaxial tensile strains and Young’s modulus values are also calculated for both pristine and defective MoS₂. The results of the pristine MoS₂ and the MoS₂ with an oxygen atom adsorbed on the S-vacancy are found to be similar, which indicates that the adsorption of an oxygen atom on the S-vacancy is a promising method for the passivation of the S-vacancy defect, even under tensile strain.

原始单层的MoS的属性₂，单层的MoS ₂与S-空缺，和单层的MoS ₂与氧原子吸附在S-空缺是由不同的超晶胞尺寸的第一原理方法调查。对于所有缺陷浓度，MoS ₂的带隙在具有S空位的带隙之间存在三个间隙状态，它们有望俘获载流子。氧原子在S空位上的吸附可以消除这些陷阱能级状态并消除这种影响。还对原始的和有缺陷的MoS ₂都计算了不同双轴拉伸应变和杨氏模量值下的形成能，电子结构和应力。原始MoS ₂的结果与氧原子吸附在S空位上的MoS ₂相似，这表明氧原子在S空位上的吸附是钝化S空位缺陷的有前途的方法，即使在拉伸应变。