MoTe 2 : A Promising Candidate for SF 6 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.