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.

In this work, the adsorption of toxic gaseous NO₂ and other gas molecules (NO, CO, CO₂, N₂, O₂, SO₂) on pristine and X-doped (X = Si, P, S, Te, As) two-dimensional (2D) WSe₂ have been detailed studied by performing density functional theory (DFT) calculations. Calculation results of adsorption energies and adsorption distances demonstrate that As-doped 2D WSe₂ (As-WSe₂) exhibits high selectivity not only towards NO₂, but also towards NO and SO₂. However, the charge transfer between NO and the substrate is too small to detect, and chemical bond forms between SO₂ and the substrate; both phenomena make As-WSe₂ substrate more suitable as a substrate material of the NO₂ sensor. To eliminate the interference of SO₂ on the adsorption of NO₂, coexistence of NO₂ and SO₂ is simulated. Results reveal that although the interaction between SO₂ and the As-WSe₂ substrate is stronger than that between NO₂ and the substrate, SO₂ molecule hardly interacts with the substrate when co-adsorbed with NO₂. Besides, calculation results of DOS and PDOS further confirm the sensitivity of As-WSe₂ towards NO₂; and those of the recovery time also highlight the extremely fast recovery rate of As-WSe₂ after adsorbing NO₂. The present findings make As-WSe₂ monolayer a potential substrate material of NO₂ gas sensors used in the atmospheric environment.