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...