Two-dimensional transition metal dichalcogenides (2D TMDs), such as WS₂, are considered to have the potential for high-performance gas sensors. It is a pity that the interaction between gases and pristine 2D WS₂ as the sensitive element is too weak so that the sensor response is difficult to detect. Herein, the sensing capabilities of Al- and P-doped WS₂ to NO, NO₂, and SO₂ were evaluated. Especially, we considered selectivity to target gases and dopant concentration. Molecular models of the adsorption systems were constructed, and density functional theory (DFT) was used to explore the adsorption behaviors of these gases from the perspective of binding energy, band structure, and density of states (DOS). The results suggested that doping atoms could increase the adsorption strength between gas molecules and substrate. Besides, the sensitivity of P-doped WS₂ to NO and NO₂ was hardly affected by CO₂ or H₂O. The sensitivity of Al-doped WS₂ to NO₂ and SO₂ was also hard to be affected by CO₂ or H₂O. For NO detection, the WS₂ with 7.4% dopant concentration had better sensitive properties than that with a 3.7% dopant concentration. While for SO₂, the result was just the opposite. This work provided a comprehensive reference for choosing appropriate dopants (concentration) into 2D materials for sensing noxious gases.

二维过渡金属二硫属化物（2D TMD），例如 WS ₂ ，被认为具有高性能气体传感器的潜力。遗憾的是，气体与作为敏感元件的原始2D WS ₂之间的相互作用太弱，导致传感器响应难以检测。在此，评估了Al-和P-掺杂的WS ₂对NO、NO ₂和SO ₂的传感能力。特别是，我们考虑了对目标气体和掺杂剂浓度的选择性。构建了吸附系统的分子模型，并利用密度泛函理论（DFT）从结合能、能带结构和态密度（DOS）的角度探讨了这些气体的吸附行为。结果表明，掺杂原子可以增加气体分子与基底之间的吸附强度。此外，P掺杂WS ₂对NO和NO ₂的敏感性几乎不受CO ₂或H 2 O的影响。Al掺杂WS ₂对NO ₂和SO ₂的敏感性也几乎不受CO ₂或H ₂ O的影响。对于NO检测，掺杂浓度为7.4%的WS ₂比掺杂浓度为3.7%的WS ₂具有更好的灵敏度。而对于 SO ₂ ，​​结果恰恰相反。这项工作为在二维材料中选择合适的掺杂剂（浓度）来传感有毒气体提供了全面的参考。