First-principles study of the monolayer MoSeTe for gas sensing applications

The monolayer MoSeTe is a two-dimensional material similar to graphene. Herein, the adsorption characteristic of NO2, CH4, CO and NO molecules on the monolayer MoSeTe has been studied by first-principles calculations. All of the above gas molecules are tending to adsorb on the Te-layer surface rather than the Se-layer surface, and the values of their adsorption energies on the monolayer MoSeTe surface are all negative. Among them, the adsorption energy of NO2 gas molecule on the monolayer MoSeTe is obviously stronger than that of other gas molecules, indicating the strong interaction between them. Because the charge transfer between the N-based molecules and monolayer MoSeTe are more than that of the C-based molecules, the monolayer MoSeTe can be used as the gas sensor material for detecting the N-based gases. These theoretical outcomes may provide useful guidance for the monolayer MoSeTe as an ideal material for detecting the N-based gases.