Abstract By using density functional theory (DFT) calculations, we predicted the structural, electronic and magnetic properties of S-vacancy defective MoS2 monolayers upon embedding Cu and Ni atoms. Firstly, we computed the binding energies for Cu and Ni embedding to the defective MoS2 structure and found that Ni embedding gives rise to the more stable structure compared to the Cu embedding. Then, we systematically inspected the adsorption of O3, SO2 and SO3 gas molecules on their surfaces. It was found that Cu/Ni embedding significantly improves the interaction of gas molecules with MoS2 monolayers. Band structure calculations indicate that Cu-doped MoS2 system exhibits metallic behavior, while Ni-MoS2 system reveals semiconductive nature. Besides, the Cu-MoS2 system shows a total magnetic moment of 1.0 μB, which indicates the magnetic property induced by Cu embedding in the structure. Thus, Cu/Ni embedding is conductive to the adsorption of gas molecules on the MoS2 nanosheets. All the gas molecules were strongly chemisorbed on the Cu site of Cu-MoS2 systems. An increase of charge density between the interacting atoms indicate the formation of chemical bonds at the interface area.

中文翻译：

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Ni/Cu 嵌入的 S 空位缺陷 MoS2 单层的结构、电子和磁性能及其对 SOx 和 O3 分子吸附的影响

摘要 通过使用密度泛函理论 (DFT) 计算，我们预测了嵌入 Cu 和 Ni 原子后 S 空位缺陷 MoS2 单层的结构、电子和磁性能。首先，我们计算了 Cu 和 Ni 嵌入有缺陷的 MoS2 结构的结合能，发现与 Cu 嵌入相比，Ni 嵌入产生了更稳定的结构。然后，我们系统地检查了 O3、SO2 和 SO3 气体分子在其表面上的吸附情况。结果表明，Cu/Ni 嵌入显着改善了气体分子与 MoS2 单层的相互作用。能带结构计算表明，Cu 掺杂的 MoS2 系统表现出金属行为，而 Ni-MoS2 系统表现出半导体性质。此外，Cu-MoS2 系统的总磁矩为 1.0 μB，这表明由 Cu 嵌入结构引起的磁性。因此，Cu/Ni 嵌入有利于气体分子在 MoS2 纳米片上的吸附。所有气体分子都强烈地化学吸附在 Cu-MoS2 系统的 Cu 位点上。相互作用原子之间电荷密度的增加表明在界面区域形成了化学键。