MoTe₂: A Promising Candidate for SF₆ Decomposition Gas Sensors With High Sensitivity and Selectivity

In this letter, we took a first principles calculation of five SF6decomposition gas molecules (SO2, H2S, SOF2, SO2F2, and SF6) adsorption on monolayer MoTe2. By calculating adsorption energy, charge transfer, and work function combined with differential charge density analysis, we predict that MoTe2is sensitive and selective to the SO2molecule. Furthermore, the total density of states analysis and projected density of states analysis demonstrate that the orbital hybridization is the main reason of the intense charge transfer between the SO2molecule and monolayer MoTe2. In summary, it can be concluded that MoTe2is a promising candidate for SF6decomposition gas sensors with high sensitivity and selectivity.