Controllable gas sensitive performance of 1T’ WS₂ monolayer instructed by strain: First-principles simulations

With the development of gas sensor technology, higher requirements are put forward for element sensitivity and controllable gas adsorption strength. Here, the adjustment effect of uniaxial or biaxial strains on 1T’ WS₂ is discussed to achieve the controllable adsorption performance of NO₂. Results suggested that the adsorption strength can be controlled by the applied tensile strain when the strain was between 1% and 10%, and it increases with the increase of strain. The biaxial strain was more conducive to generate the orbital mixing between NO₂ and 1T’ WS₂. The mechanism of strain affecting gas adsorption strength is clarified.