Fig. 5: Energetics and Charge for Heterostructure configurations of Monolayer MoS2 and metal (Au, Ag, Cu) interface. | npj 2D Materials and Applications

Fig. 5: Energetics and Charge for Heterostructure configurations of Monolayer MoS2 and metal (Au, Ag, Cu) interface.

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

Fig. 5

a Pristine metal/MoS2 Heterostructure. b Structure 1: MoS2 monolayer with a S Vacancy. c Structure 2: metal atom adsorbed at S Vacancy in the MoS2 monolayer. d, e NEB results for the transition from structure 1 to structure 2 in the heterostructure for gold, copper, and silver. d Barrier Energy vs. reaction co-ordinate graph with an inset showing structural visualization of the diffusion path, where the inset shows the trajectory of the metal atom from bulk layer to S vacancy site, and e Bader charges of the metal atom at each co-ordinate along the diffusion path. Profile for the difference of charge density between structure 1 and structure 2 for f gold, g silver, and h copper (teal = metal atom, yellow = S, purple = Mo, red = Vacancy, gold = Au, Silver/gray =Ag, Blue = Cu). Structure 1 and Structure 2 are used as initial and final configurations in the NEB calculations. Ag/MoS2 had the lowest energy barrier for the transition from structure 1 to structure 2, ~0.03 eV, while Au/MoS2 and Cu/MoS2 had energy barriers of 0.323 eV and 0.318 eV, respectively. Charge density difference plots show that while Ag/MoS2 has a localized charge distribution and Au/MoS2 and Cu/MoS2 have a distributed charge density profile.

Back to article page