Fig. 4: Energy barrier for metal atom diffusion on pristine and defective Monolayer MoS2. | npj 2D Materials and Applications

Fig. 4: Energy barrier for metal atom diffusion on pristine and defective Monolayer MoS2.

From: First-principles investigation of the resistive switching energetics in monolayer MoS2: insights into metal diffusion and adsorption

Fig. 4

a Bar graph of energy barriers vs diffusion paths for metal adatoms (Au, Ag & Cu) on pristine MoS2 surface, P_S, P_H, and P_M are the preferred pathways for the diffusion of Au, Ag, and Cu, respectively. b Bar graph of energy barriers vs diffusion paths for metal adatoms (Au, Ag & Cu) on MoS2 surface with a sulfur vacancy nearby. c Bar graph illustrating the energy barriers for the diffusion of gold, silver, and copper along minimum energy pathways (MEPs) on pristine MoS2 and S-vacancy structures under neutral, positively charged, and negatively charged conditions. NEB calculations show that for diffusion towards a vacancy, all three metals prefer the negatively charged system, while for pristine diffusion, gold and copper favor the negatively charged system, whereas silver prefers the positively charged system, which directly correlates with the preference for adsorption sites on MoS2 for the different charged systems. P_S-Au, P_H-Ag, P_M-Cu labels path for pristine diffusion on MoS2. P_S-Vs-Au, P_H-Vs-Ag, P_M-Vs-Cu labels the path for diffusion in the vicinity of a S vacancy in MoS2.

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