Pressure-dependent layer-by-layer oxidation of ZrS₂(001) surface

ZrS₂is an important semiconductor and shows superior chemical catalytic properties among transition metal dichalcogenides family. Recently, ZrS₂has been reported to be easily oxidized under native environment. To understand their long-term stability, oxidation of ZrS₂has been studied experimentally and computationally. In this work, reactive molecular dynamics simulations are performed using a previously developed reactive force field to study the pressure dependence of oxidation of ZrS₂(001) surface. Oxidation rate is found to be tuned under different oxygen partial pressure at a temperature of 300 K. The observed pressure dependence is analyzed in terms of the Deal-Grove model. To quantify the initial oxidation behavior, the binding energy of oxygen is calculated. We also find alayer-by-layer oxidation in the initial oxidation stage. Such atomistic details are indispensable for controlling the oxidation of ZrS₂in actual device processing.