First‐Principles Study on CdS₂ Monolayer as Toxic Gas Sensor or Scavenger

In order to explore the possibility of monolayers as high‐performance gas sensors, the electronic properties and gas sensing performance of , , , , and gas molecules adsorbed on monolayers were investigated using a first‐principles approach. It was found that , and had a weak chemisorption effect on the monolayer, while the physisorption of effectively altered the electronic properties and the work function of the monolayer. Compared with other gases, the monolayer has relatively high sensitivity to , and , and the band gap of the system after adsorption changes significantly compared with the intrinsic monolayer, and the characteristics of the work function can effectively distinguish various gases. The results indicate that the monolayer has the ability to detect , and gases with high sensitivity, especially for , and provide a theoretical basis for the development of monolayers for potential applications as gas sensors or scavengers for , and .