Quantum molecular dynamics simulations of chemical vapor deposition synthesis of MoS2 crystal assisted by H2 partial pressures

Sungwook Hong

doi:10.1117/12.2546359

18 February 2020 Quantum molecular dynamics simulations of chemical vapor deposition synthesis of MoS₂ crystal assisted by H₂ partial pressures

Sungwook Hong

Author Affiliations +

Proceedings Volume 11282, 2D Photonic Materials and Devices III; 1128215 (2020) https://doi.org/10.1117/12.2546359
Event: SPIE OPTO, 2020, San Francisco, California, United States

Abstract

Layered MoS₂ is a promising transition metal dichalcogenides (TMDC) material due to its outstanding physical and chemical properties. Chemical vapor deposition (CVD) is the most effective method to bring this layered TMDC material into mass production. During CVD synthesis of MoS₂, sulfurization of MoO₃ reactants by sulfur powers or an H₂S/H₂ mixture is an essential reaction step. However, the reaction processes associated with the sulfurization of MoO₃ by the H2_S/H₂ mixture are not fully understood. In addition, effects of H₂S/H₂ mixture on the sulfurization of MoO₃ still remain unclear. This is because the atomic scale resolutions of the reaction pathways for the reactions of MoO₃ and the H₂/H₂S mixture have yet to be obtained. Here, quantum molecular dynamics (QMD) simulations were performed to investigate the sulfurization of the MoO₃ slab using two different environments, i.e., A pure H₂S system and an H₂S/H₂mixture. The QMD results reveal that the H₂S/H₂ mixture indeed reduce and sulfurize the MoO₃ slab effectively, when compared with pure H₂S precursors. This is primarily due to additional reactions of MoO₃ and H₂ molecules, leading to additional molybdenum oxyhydride intermediates during CVD processes. As such, the identification of these reaction pathways and the Mo-O-H reaction intermediates from QMD simulations may help experimental synthesis of higher quality MoS₂ layers.

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Sungwook Hong "Quantum molecular dynamics simulations of chemical vapor deposition synthesis of MoS₂ crystal assisted by H₂ partial pressures", Proc. SPIE 11282, 2D Photonic Materials and Devices III, 1128215 (18 February 2020); https://doi.org/10.1117/12.2546359

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