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.