Adsorption Behavior of CH(4) Gas Molecule on the MoX(2)(S, Se, Te) Monolayer: The DFT Study

We predict the CH(4)-sensing performance of monolayer MoX(2)(S, Se, Te) with X-vacancy, Mo-vacancy, and divacancy by the density functional theory (DFT). The results demonstrate that the combination of different sixth main group elements with Mo atom has different adsorption behaviors for CH(4) gas molecule. Compared with MoX(2), MV(X), MV(Mo), and MV(D) generally exhibit better adsorption properties under the same conditions. In addition, different defects will have different effects on adsorption behavior of the systems, the MV(D)(MoTe(2)) has the better adsorption, the better charge transfer, and the shortest distance in these systems. The results are proposed to predict the CH(4) gas molecule adsorption properties of MV(D)(MoTe(2)) and would help in guiding experimentalists to develop better materials based on MoX(2) for efficient gas detection or sensing applications.