Effect of Different Types of Sulfur Precursors on Chemical Vapor Deposition Synthesis of MoS2 layers: A Reactive Molecular Dynamics Study
Layered transition metal dichalcogenides (TMDCs) like MoS2 layers are promising materials for next-generation electronic applications. Large-area monolayer MoS2 samples for these applications are typically synthesized by chemical vapor deposition (CVD) using MoO3 reactants and sulfur precursors. Recent experimental and computational studies have greatly improved our understanding of reaction pathways in CVD synthesis. However, effect of different types of sulfur precursor on CVD synthesis of MoS2 layer has yet to be fully investigated. In this work, we present quantum-mechanically informed and validated reactive molecular dynamics (RMD) simulations to investigate CVD synthesis of MoS2 layer using S2 and H2S molecules. Our goal is to clarify the different sulfidation and reduction rates of MoO3 surface by S2 and H2S precursors. Our RMD results provide an atomic scale understanding of the CVD reactions for higher-quality MoS2 and other TMDCs.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.
APS March Meeting Abstracts
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