A First-Principles Study of the SF₆Decomposed Products Adsorbed Over Defective WS₂Monolayer as Promising Gas Sensing Device

In this paper, the adsorption of four types of SF6 decomposed products over the perfect and defective (containing one S or W vacancy) WS2 monolayer was theoretically investigated using the density functional theory (DFT). By calculating the adsorption energy, electron transfer, and comparing the band structure and the density of states (DOSs) before and after gas adsorption, the physical and chemical interactions can be evaluated. The results show that the adsorptions of the gas molecule over the perfect WS2 monolayer are mainly physisorption with the low possibility of new bond formation. In the presence of the S vacancy, the SO2 adsorption can repair the S vacancy with an energy barrier of 1.28 eV and the adsorption leads to a significant increase of the band gap and high possibility of new bond formation. The introduction of the W vacancy could not increase the adsorption energy for all gas molecules. However, it enhances the electron transfer between the SO2/H2S and the WS2 monolayer. The larger electron transfer may lead to the higher response of strong n-type or p-type WS2 monolayers toward the detected gas molecules. This paper may provide a prospective insight into the future application of the defective WS2 monolayer as gas sensing device.