The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS ₂ monolayer: a first-principles study

First-principles calculations based on periodic density functional theory (DFT) have been used to investigate the geometries, electronic structures, magnetic properties and diffusion behaviors of different noble metal adatoms (Pd, Pt, Cu, Ag and Au) on MoS2 monolayers. The results demonstrate that these adatoms can chemically adsorb on MoS2 monolayers. The band gaps of MoS2 monolayers with a Pd or Pt atom adsorbed are reduced owing to impurity states that emerge simultaneously within the gap region of the pristine MoS2 monolayer. The unpaired electrons in MoS2 monolayers with a Cu, Ag or Au atom adsorbed are spin polarized, resulting in total magnetic moments of 1.0 μB per supercell, which is caused by the strong hybridization between the metal adatoms and surrounding Mo or S atoms. Long-range antiferromagnetic (AFM) coupling has been observed between group IB metal adatoms. Due to charge transfer between adatoms and the MoS2 host, the work functions were modulated upon adsorption of noble metals. In addition, the diffusion behaviors of noble metal adatoms on the MoS2 monolayer suggest that Cu, Pd and Pt atoms favor the formation of a metal nanotemplate on the MoS2 monolayer, and Ag and Au are likely to form isolated particles in the initial growth stage. These findings may provide useful guidance to extend the potential applications of MoS2 in low-dimensional nanoelectronic and spintronic devices.