This article conducts a comprehensive investigation into the adsorption properties of both pristine MoS2 monolayers and those doped with Mn and V, wherein these dopants replace Mo atoms. By the first‐principles calculations, the research reveals a noteworthy reduction in the adsorption energy of NO2 on Mn‐doped and V‐doped MoS2 monolayers compared to pure MoS2 monolayers. Specifically, at the most favorable adsorption site, the adsorption energy decreases from −5.83 to 5.908 eV for Mn‐doped MoS2 and from −5.58 to −6.17 eV for V‐doped MoS2. Furthermore, computations of the band structure, work function, and charge density difference highlight a significant degree of charge transfer and coexistence of electrons within these systems. Additionally, post‐adsorption of NO2 molecules, a distinct shift in the density of states (DOS) toward lower energy states is observed at the adsorption sites of both MoS2/Mn and MoS2/V monolayers, underscoring their exceptional sensitivity in detecting NO2. In summary, these results demonstrate the substantial potential of Mn‐doped and V‐doped MoS2 monolayers as highly sensitive materials for NO2 detection. Their lower adsorption energies and noteworthy shifts in DOS following NO2 adsorption enhance their capabilities as NO2 sensors.

中文翻译：

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掺杂 Mn 和 V 的单层 MoS2 作为优异的高选择性 NO2 传感器的第一性原理研究

本文对两种原始 MoS2 的吸附特性进行了全面的研究2单层和掺杂有Mn和V的那些，其中这些掺杂剂代替Mo原子。通过第一性原理计算，研究表明NO的吸附能显着降低2Mn掺杂和V掺杂MoS22单层与纯 MoS2 相比2单层。具体来说，在最有利的吸附位点，Mn掺杂MoS的吸附能从-5.83降低到5.908 eV2对于掺杂V的MoS，从-5.58到-6.17 eV2。此外，能带结构、功函数和电荷密度差的计算突出了这些系统内电子的显着程度的电荷转移和共存。此外，NO 的吸附后2分子中，在两种 MoS2 的吸附位点都观察到态密度 (DOS) 向低能态的明显转变2/Mn 和 MoS22/V 单层，强调其在检测 NO 方面的卓越灵敏度2。总之，这些结果证明了Mn掺杂和V掺杂MoS的巨大潜力2单层膜作为 NO 高敏感材料2检测。它们的吸附能较低，NO 后 DOS 发生显着变化2吸附增强其作为NO的能力2传感器。