For the relevant properties of pristine and doped (Si, P, Se, Te, As) monolayer WS₂ before and after the adsorption of CO, CO₂, N₂, NO, NO₂ and O₂, density functional theory (DFT) calculations are made. Calculation results reveal that the monolayer WS₂ doped with P and As atoms can be substrate materials for NO and NO₂ gas sensors. However, after the subsequent CDD and ELF calculations, it is found that P-doped monolayer WS₂ adsorbs NO and NO₂ in a chemical way, while As-doped monolayer WS₂ adsorbs NO and NO₂ in a physical way. Also, the charge transfer between As-doped monolayer WS₂ and NO is relatively small and not easily detected. Besides, As-doped monolayer WS₂ system exhibits greater differences in optical properties (the imaginary part of reflectivity and dielectric function) before and after the adsorption of NO₂ gas than before and after adsorption of NO gas. These differences in optical properties assist sensor devices in making gas adsorption-related judgments. Through the analysis of the recovery time, DOS and PDOS, As-doped monolayer WS₂ is also verified to be a promising NO₂ sensing material, whose recovery time is calculated to be as short as 0.169 ms at 300 K.

对于原始和掺杂（Si、P、Se、Te、As）单层WS ₂在吸附CO、CO ₂、N ₂、NO、NO ₂和O _{2前后的相关性质}，密度泛函理论（DFT）进行计算。计算结果表明，掺杂P和As原子的单层WS _{2可以作为NO和NO 2}气体传感器的衬底材料。然而，经过后续的CDD和ELF计算，发现P掺杂单层WS ₂以化学方式吸附NO和NO ₂，​​而As掺杂单层WS ₂吸附NO和NO ₂以物理方式。此外，As掺杂单层WS ₂与NO之间的电荷转移相对较小且不易检测。此外，As掺杂单层WS _{2体系在吸附NO 2之前和之后的}光学性能（反射率虚部和介电函数）比吸附NO 之前和之后表现出更大的差异。这些光学特性的差异有助于传感器设备做出与气体吸附相关的判断。通过对恢复时间、DOS和PDOS的分析，也证实了As掺杂单层WS ₂是一种很有前途的NO ₂传感材料，其在300 K时的恢复时间经计算可短至0.169 ms。