First-principles study of transition-metal atoms adsorption on MoS2 monolayer

• The stable geometries of transition metal atoms adsorbed on the MoS2 monolayer are studied.
• The magnetic properties of the adatom and the adsorbed system are discussed.
• The band structure of the MoS2 monolayer can be modulated by adsorbing the transition metal atom.
• The narrow gap direct or indirect semiconductor and semimetal for different spin channels can be obtained.

By means of first-principles computations within density functional theory, we systematically investigated the adsorption energy, stable geometry, and magnetic and electronic properties of transition metal (TM) (from Sc to Zn) atoms adsorbed on the MoS2 monolayer. The adsorption energies indicate all the TM atoms are chemically adsorbed on the MoS2 monolayer except for the Zn atom. The results show that the most stable adsorption site is above the Mo atom, while the Sc, Ti and Mn atoms prefer the hollow site of the hexagonal ring formed by the S and Mo atoms. The adsorption energies vary obviously with different TM atoms, which may be related to their number of d electrons. Interestingly, the band structures and magnetic properties of the TM atom adsorbed MoS2 monolayer can be efficiently modified by adsorbing the different TM atoms. Our results indicate the TM atoms adsorbed MoS2 monolayers are excellent candidates for spintronics.