Sulfurization of MoO in the Chemical Vapor Deposition Synthesis of MoS Enhanced by an HS/H Mixture.

The typical layered transition metal dichalcogenide (TMDC) material, MoS, is considered a promising candidate for the next-generation electronic device due to its exceptional physical and chemical properties. In chemical vapor deposition synthesis, the sulfurization of MoO powders is an essential reaction step in which the MoO reactants are converted into MoS products. Recent studies have suggested using an HS/H mixture to reduce MoO powders in an effective way. However, reaction mechanisms associated with the sulfurization of MoO by the HS/H mixture are yet to be fully understood. Here, we perform quantum molecular dynamics (QMD) simulations to investigate the sulfurization of MoO flakes using two different gaseous environments: pure HS precursors and a HS/H mixture. Our QMD results reveal that the HS/H mixture could effectively reduce and sulfurize the MoO reactants through additional reactions of H and MoO, thereby providing valuable input for experimental synthesis of higher-quality TMDC materials.