氧在MoS2化学气相沉积合成中的双重功能调节作用：增强前驱体蒸发同时调节反应动力学
Oxygen as a dual function regulator in MoS2 CVD synthesis: enhancing precursor evaporation while modulating reaction kinetics
AI总结：
研究通过实验与模拟揭示氧在MoS2合成中的双重作用，通过调节源毒化和生长动力学，实现高质量大面积单层MoS2的可控合成。
摘要：
氧在MoS2化学气相沉积合成中的双重功能调节作用：通过调节源毒化和生长动力学，实现高质量大面积单层MoS2的可控合成。
英文摘要：
Molybdenum disulfide (MoS2) is a promising 2D transition metal dichalcogenide (TMD) for optoelectronics and quantum technology applications, but faces challenges in scalable synthesis and defect engineering. Oxygen-assisted chemical vapor deposition (O-CVD), which introduces in-situ oxygen during growth, shows excellent potential in resolving both issues at once. Although co-flowing oxygen shows improvement in growth, the underlying mechanistic role of oxygen remains unclear. In this work, a combination of oxygen dosing experiments, density functional theory (DFT) calculations, computational fluid dynamics (CFD) simulations, and ab initio molecular dynamics (AIMD) simulations, uncover the dual role of oxygen in O-CVD. Firstly, AIMD reveals that oxygen increases MoO3 sublimation and enhances Mo3O9 supply. Concomitantly, DFT reveals that sulphur oxides, due to their bulkier nature than pure S2, limit the formation of reactive MoS6 intermediates. Subsequently, by experimentally varying the oxygen flow-interval, flow-rate, and flow-time, and correlating them with CFD simulations, we decouple oxygen's roles in source-poisoning prevention (i.e. MoO3 evaporation) and growth regulation. We find that maintaining a low sulphur-to-oxygen (S:O2) ratio at the MoO3 boat and substrate during nucleation, and a high S:O2 ratio at the substrate during growth is the key to obtaining large-area high-quality monolayer MoS2, confirmed by our optical measurements. Based on our understanding, we present a kinetic phase diagram for MoS2 synthesis, which will enable controlled oxygen dosing as a tuning parameter for scalable, defect-controlled monolayer MoS2 synthesis.
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