Abstract
First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS2 monolayers. Our calculations show that while oxygen atoms are strongly bound on top of sulfur atoms, the oxygen molecule only weakly interacts with the surface. The penetration of oxygen atoms and molecules through a defect-free MoS2 monolayer is prevented by a very high diffusion barrier indicating that MoS2 can serve as a protective layer for oxidation. The analysis is extended to WS2 and similar coating characteristics are obtained. Our calculations indicate that ideal and continuous MoS2 and WS2 monolayers can improve the oxidation and corrosion-resistance of the covered surface and can be considered as an efficient nanocoating material.
Highlights
Depending on the requirements on the functionality of an application, such as, reduction of friction forces, passivation of chemical reactivity, and/or protection from corrosion/wear, surface coating has always been an active research area in different fields
In order to understand the interaction of oxygen with MoS2, we start with the adsorption of a single oxygen atom on the MoS2 surface
Our results indicate that the calculated diffusion energy barrier (DE) is high enough to prevent the penetration of oxygen atom/molecule through ideal MoS2
Summary
Depending on the requirements on the functionality of an application, such as, reduction of friction forces (lubrication), passivation of chemical reactivity, and/or protection from corrosion/wear, surface coating has always been an active research area in different fields. Conventional coating materials modify the structural and physical properties of the underlying structure which can result in undesired alterations. These effects are more drastic in reduced dimensions, especially in nanoscale systems. It is essential to find a suitable material that protects the surface without losing the desired properties With this motivation, theoretical and experimental research on novel coating materials of a few atomic layer thickness have emerged. It was theoretically shown that even graphene itself strongly interacts with oxygen atoms, it poses a high energy barrier for the penetration of oxygen and can protect the surface underneath against oxidation as long as the graphene coating is defect free.. We study the interaction of oxygen (adsorption and diffusion) with a MoS2 monolayer for potential usage in nanocoating applications. The study is extended to similar structures made of monolayer WS2
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