Roles of Hydrogen Partial Pressure in Controlled Sulfidation and Nucleation Process of Molybdenum Oxide*

ORAL

Abstract

Molybdenum disulfide (MoS2), a direct-bandgap 2 dimensional material, is a promising candidate for future electronics applications due to its unique electronic properties, for which thorough understanding of synthesis processes is indispensable. Experimental studies on the growth of MoS2 via chemical vapor deposition (CVD) revealed that single-layer MoS2 nanocrystals growth could be controlled by gas composition in reaction chamber. Here, we use quantum and reactive molecular dynamics simulations to investigate the effects of varying H2 partial pressure in the CVD growth process of MoS2. Simulation results reveal key hydrogen-catalyzed reaction pathways and intermediate products. We also quantify the effects of H2 composition on the sulfidation and nucleation rates. These atomistic mechanisms not only explain experimental results but also shed light on controlled growth of MoS2 monolayers.

** 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-SC00014607. The simulations were performed at the Argonne Leadership Computing Facility under the DOE INCITE pr

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Presenters

  • Chunyang Sheng

    • Univ of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • University of Southern California

Authors

  • Chunyang Sheng

    • Univ of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • University of Southern California

  • Sungwook Hong

    • Univ of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • University of Southern California

  • Aiichiro Nakano

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Physics, University of Southern California

  • Rajiv Kalia

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics, University of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics, University of Southern California