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Sulfurization of MoO3 in the Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2021, 12, 7, 1997-2003
    Physical Insights into Chemistry, Catalysis, and Interfaces

    Sulfurization of MoO3 in the Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture
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    • Sungwook Hong
      Sungwook Hong
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      Department of Physics and Engineering, California State University Bakersfield, Bakersfield, California 93311, United States
      More by Sungwook Hong
      Orcidhttp://orcid.org/0000-0003-3569-7701
    • Subodh Tiwari
      Subodh Tiwari
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      More by Subodh Tiwari
      Orcidhttp://orcid.org/0000-0002-5516-6900
    • Aravind Krishnamoorthy
      Aravind Krishnamoorthy
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      More by Aravind Krishnamoorthy
      Orcidhttp://orcid.org/0000-0001-6778-2471
    • Ken-ichi Nomura
      Ken-ichi Nomura
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      More by Ken-ichi Nomura
    • Chunyang Sheng
      Chunyang Sheng
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
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    • Rajiv K. Kalia
      Rajiv K. Kalia
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      More by Rajiv K. Kalia
    • Aiichiro Nakano
      Aiichiro Nakano
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      More by Aiichiro Nakano
      Orcidhttp://orcid.org/0000-0003-3228-3896
    • Fuyuki Shimojo
      Fuyuki Shimojo
      Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
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    • Priya Vashishta*
      Priya Vashishta
      Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, United States
      *(P.B.) Email: [email protected]
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      Orcidhttp://orcid.org/0000-0003-4683-429X
    Other Access OptionsSupporting Information (1)

    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2021, 12, 7, 1997–2003
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    https://doi.org/10.1021/acs.jpclett.0c03280
    Published February 17, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    The typical layered transition metal dichalcogenide (TMDC) material, MoS2, 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 MoO3 powders is an essential reaction step in which the MoO3 reactants are converted into MoS2 products. Recent studies have suggested using an H2S/H2 mixture to reduce MoO3 powders in an effective way. However, reaction mechanisms associated with the sulfurization of MoO3 by the H2S/H2 mixture are yet to be fully understood. Here, we perform quantum molecular dynamics (QMD) simulations to investigate the sulfurization of MoO3 flakes using two different gaseous environments: pure H2S precursors and a H2S/H2 mixture. Our QMD results reveal that the H2S/H2 mixture could effectively reduce and sulfurize the MoO3 reactants through additional reactions of H2 and MoO3, thereby providing valuable input for experimental synthesis of higher-quality TMDC materials.

    Copyright © 2021 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03280.

    • S1, comparison of the system pressures between the MoO3 + H2S and MoO3 + H2S + H2 systems during QMD simulations (Figure S1); S2, reaction energies of the reduction and sulfurization steps (Table S1); S3, atomic charges of reactants and products during QMD simulations (Tables S2–S5); S4, formation of the molybdenum oxyhydride cluster, MoO2(OH)2 (Scheme S1); and S5, changes in the atomic charges of the elements during QMD simulations (Figure S2) (PDF)

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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2021, 12, 7, 1997–2003
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.0c03280
    Published February 17, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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