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

Abstract

The monolayer MoSeTe is a two-dimensional material similar to graphene. Herein, the adsorption characteristic of NO 2 , CH 4 , 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 NO 2 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.