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Proceedings Paper

Quantum molecular dynamics simulations of chemical vapor deposition synthesis of MoS2 crystal assisted by H2 partial pressures
Author(s): Sungwook Hong
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Paper 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 H2S/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/H2 mixture. 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.

Paper Details

Date Published: 18 February 2020
PDF: 6 pages
Proc. SPIE 11282, 2D Photonic Materials and Devices III, 1128215 (18 February 2020); doi: 10.1117/12.2546359
Show Author Affiliations
Sungwook Hong, California State Univ., Bakersfield (United States)

Published in SPIE Proceedings Vol. 11282:
2D Photonic Materials and Devices III
Arka Majumdar; Carlos M. Torres Jr.; Hui Deng, Editor(s)

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