Computational Synthesis of MoS<sub>2</sub> Layer by the Direct Sulfidation of MoO<sub>3</sub> Surfaces: A Reactive Molecular Dynamics Study
ORAL
Abstract
Monolayer MoS2 is a promising candidate for next-generation electric devices due to its outstanding electronic, optical, and chemical properties. Chemical vapor deposition (CVD) is the most effective method to bring this layered material into mass production for a wide range of nanoscale applications. During CVD synthesis, a direct sulfidation of MoO3 surfaces is a critical reaction event, leading to mono/few MoS2 layers on substrates. However, an atomic-level understanding of the sulfidation process remains elusive. In this work, we present first-principles informed and validated reactive molecular dynamics simulations of the direct sulfidation of MoO3 surface. We find that reduction and sulfidation events locally occur on the MoO3 surface, resulting in surface defects whereas the healing of the defects could be controlled by further introduction of sulfur precursors. Our work clarifies an origin of surface defects on MoS2 layers as well as optimized conditions for the defect healing process, allowing us to refine scalable CVD techniques for synthesis of defect-free MoS2 layers.
*This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award Number DE-SC0014607.
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Presenters
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Sungwook Hong
- Univ of Southern California
- Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
- University of Southern California