Unveiling oxidation mechanism of bulk ZrS2

Abstract

Transition metal dichalcogenides have shown great potential for next-generation electronic and optoelectronic devices. However, native oxidation remains a major issue in achieving their long-term stability, especially for Zr-containing materials such as ZrS₂. Here, we develop a first principles-informed reactive forcefield for Zr/O/S to study oxidation dynamics of ZrS₂. Simulation results reveal anisotropic oxidation rates between (210) and (001) surfaces. The oxidation rate is highly dependent on the initial adsorption of oxygen molecules on the surface. Simulation results also provide reaction mechanism for native oxide formation with atomistic details.