Fig. 3: Diffusion pathways and energy barriers for metal atoms on pristine and defective Monolayer MoS2. | npj 2D Materials and Applications

Fig. 3: Diffusion pathways and energy barriers for metal atoms 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. 3

a Diffusion pathways analyzed for metal atoms (Au, Ag, Cu) on MoS2 in pristine and sulfur vacancy configuration. b Example of metal atom diffusing along pristine MoS2 surface showing a side view and top view. c Example of metal atom diffusing towards S vacancy on MoS2 surface showing a side view and top view. Energy vs reaction co-ordinate graph for diffusion on pristine and S vacancy structures of MoS2 for d gold along P_S, e gold along P_S-Vs, f silver along P_H, g silver along P_H, h copper along P_M and, i copper along P_M-Vs. Diffusion pathways in pristine MoS₂ are labeled as P_S, P_H, and P_M, while S vacancy pathways are denoted as P_S-Vs, P_H-Vs, and P_M-Vs. (Insets show the structure with metal atom diffusion on MoS2, a black arrow indicating diffusion direction, Purple = Mo, Yellow = S, Teal = Metal atoms, Orange = Au, Gray = Ag, Blue = Cu, Red Circle = Vacancy). Figure 3 illustrates the structural evolution of metal atoms as they traverse different adsorption sites, providing insights into their preferred diffusion routes. The energy barrier analysis highlights how the presence of an S vacancy influences the diffusion process compared to pristine MoS2.

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