LAUSR

Abstract By performing the density functional theory simulations, we examined the interaction concerning some gas molecules and Al/Si doped S-Vacancy defective SnS2 nanosheets. Several adsorption positions were discussed. The results indicated that all the gas molecules were strongly adsorbed on the Al/Si site of the Al/Si doped SnS2 monolayers through formation of strong covalent bonds. The adsorption of gas molecules on the doped SnS2 monolayers was found to be more favorable than that on the pristine ones. This chemical characteristics of the interaction was confirmed by the projected density of states of the activated atoms. On the Si-doped SnS2, the adsorption was found to be more stable in energy than that on the Al-doped system, which gives rise to the strong adsorption of gas molecules on the Si-doped systems. Our results suggested that Al/Si doped SnS2 monolayers can act as potential candidates in the field of efficient gas sensors.