Fig. 2: Screening of TM atoms through substitution doping and surface clustering.
From: Coherently confined single-metal-atom chains in 2D semiconductors
a Histogram diagram of substitution energy (\({E}_{{{\rm{s}}}}\)) of TM atoms at the Mo site under S-rich condition. The TM atoms with negative \({E}_{{{\rm{s}}}}\) in the blue region tend to dope into the MoS2 lattice, while those with positive \({E}_{{{\rm{s}}}}\) in the red region are unfavorable to substitute. b Activation energy (\({E}_{{{\rm{act}}}}\)) as a function of TM atom binding energy (\({E}_{{{\rm{b}}}}\)) to pristine MoS2 monolayer, rendering a volcanic curve. The left-hand and right-hand sides of the curve favor the monomer and trimer phases for the adsorbed TM atoms, respectively. Inset presents the free energy evolution of initially monodispersed Ag atoms on the MoS2 surface during AIMD simulation, with snapshots showing a transition to the cluster structure.
