Interaction of oxygen with pristine and defective MoS2 monolayers

TL;DR

This study uses first-principles calculations to analyze how oxygen interacts with pristine and defective MoS2 monolayers and nanopores, providing insights into their stability and electronic properties in oxidative environments.

Contribution

It offers a detailed atomic-scale understanding of oxygen adsorption, dissociation, and diffusion on MoS2 layers and nanopores, advancing knowledge of their stability and electronic behavior.

Findings

Oxygen adsorption stability on MoS2 layers and pores.

Energy barriers for oxygen dissociation and diffusion.

Implications for MoS2 applications in oxidative environments.

Abstract

Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles calculations of oxygen adsorption in plain and sub-nanometer MoS$_2$ nanopores. The chemical stability of the layers and pores towards oxygen was verified using density-functional theory. Dissociation and diffusion barriers have been calculated in order to understand surface and pore oxidation and its electronic properties at the atomic scale, which opens the path for future investigations of MoS$_2$ pores in a realistic environment.