Photo induced oxidation in WX₂ monolayers

Monolayer transition metal dichalcogenides (TMDs) have emerged as promising materials in the realm of two-dimensional (2D) materials due to their potential applications in microelectronic and optoelectronic devices. To delve into their properties, this study employs Van der Waals-corrected density functional theory (DFT) for first-principles calculations. Specifically, it focuses on a detailed analysis of the adsorption and dissociation of O₂ and O₃ molecules on a monolayer of WX₂ monolayers. Utilizing a combination of density functional theory (DFT) and the climbing image nudged elastic band (CI-NEB) approach, this research conducts extensive calculations to elucidate the minimum energy path associated with the oxidation mediated by O₂ and O₃. This approach aims to uncover the energetically most favorable route for the oxidation of the monolayers by O₂ and O₃. The insights gained from these computational techniques are crucial for understanding the underlying mechanisms and kinetics of the oxidation process, thereby facilitating a deeper comprehension and potential optimization of such reactions in TMD monolayers.