Interaction between the small gas molecules and the defective WSe2 monolayer

In this study, the interaction between the gas molecules, including H2O, N2, CO, NO, NO2 and N2O, with the WSe2 monolayer containing a Se vacancy (denoted as VSe) is theoretically studied. It is found that H2O and N2 molecules are highly prone to be physisorbed on the VSe surface. The presence of the Se vacancy should significantly enhance the sensing ability of the WSe2 monolayer toward the H2O a…