Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS₂

Single adsorption of different atoms on pristine two-dimensional monolayer MoS₂ have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS₂. Additionally, local or long-range magnetic moments of two-dimensional MoS₂ sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS₂ monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application