Fig. 1: Structural models for MoS2 and metal systems. | npj 2D Materials and Applications

Fig. 1: Structural models for MoS2 and metal systems.

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

Fig. 1

a Side and top views of a monolayer MoS2 with metal atom adsorbed at the surface, Side and top views of heterostructure configurations for metal/MoS2 systems: (b) Au/MoS2, (c)Ag/MoS2, and (d) Cu/MoS2. Figure 1a shows the structure investigated for the diffusion of metal adatoms on monolayer MoS2 along different trajectories. Figure 1b–d shows the heterostructures used for investigating the dissociation of the metal atom from the bulk layer and its consequent adsorption at the S vacancy. The relaxed interlayer distances between the metal layer and MoS2 were determined to be 2.56 Å for Au/MoS2, 2.76 Å for Ag/MoS2, and 2.3 Å for Cu/MoS2, consistent with reported literature21,23,33,37.

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