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 SF ₆ decomposition gas molecules (SO ₂ , H ₂ S, SOF ₂ , SO ₂ F ₂ , and SF ₆ ) adsorption on monolayer MoTe ₂ . By calculating adsorption energy, charge transfer, and work function combined with differential charge density analysis, we predict that MoTe ₂ is sensitive and selective to the SO ₂ molecule. 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 SO ₂ molecule and monolayer MoTe ₂ . In summary, it can be concluded that MoTe ₂ is a promising candidate for SF ₆ decomposition gas sensors with high sensitivity and selectivity.