| Summary: | The gas sensitivity of the W defect in WS<sub>2</sub> (V<sub>W</sub>/WS<sub>2</sub>) to five toxic gases—HCHO, CH<sub>4</sub>, CH<sub>3</sub>HO, CH<sub>3</sub>OH, and CH<sub>3</sub>CH<sub>3</sub>—has been examined in this article. These five gases were adsorbed on the V<sub>W</sub>/WS<sub>2</sub> surface, and the band, density of state (DOS), charge density difference (CDD), work function (<i>W</i>), current–voltage (I–V) characteristic, and sensitivity of adsorption systems were determined. Interestingly, for HCHO-V<sub>W</sub>/WS<sub>2</sub>, the energy level contribution of HCHO is closer to the Fermi level, the charge transfer (<i>B</i>) is the largest (0.104 e), the increase in <i>W</i> is more obvious than other adsorption systems, the slope of the I–V characteristic changes more obviously, and the calculated sensitivity is the highest. To sum up, V<sub>W</sub>/WS<sub>2</sub> is more sensitive to HCHO. In conclusion, V<sub>W</sub>/WS<sub>2</sub> has a great deal of promise for producing HCHO chemical sensors due to its high sensitivity and selectivity for HCHO, which can aid in the precise and efficient detection of toxic gases.
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