Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors
Bibliographic record
Abstract
Abstract Chemical vapor deposition (CVD) through sulfidation of MoO3 is one of the most important synthesis techniques to obtain large-scale and high-quality two-dimensional (2D) MoS2. Recently, H2S precursor is being used in the CVD technique to synthesize 2D MoS2. Although several studies have been carried out to examine the mechanism of MoS2 growth in the presence of sulfur and MoO3 precursors, the growth of MoS2 in the presence of H2S precursor has largely remained unknown. In this study, we present a Reactive molecular dynamics (RMD) simulation to investigate the reaction mechanism of MoS2 from MoO3 and H2S precursors. The intermediate molecules formation, the reason behind those formations, and the surface compositions of MoOxSyHz during the initial steps of CVD have all been quantified. Surprisingly, a sudden separation of sulfur atoms from the surface was observed in the H2S precursor system due to the substantial oxygen evolution after 1660 K. The sulfur detachments and oxygen evolution from the surface were found to have a linear relationship. In addition, the intermediate molecules and surface bonds of MoS2 synthesized by MoO3 and H2S precursors were compared to those of a system using S2 and MoO3 precursors. The most stable subsidiary formation from the H2S precursor was found to be H2O, whereas in case of S2 precursor it was SO. These results provide a valuable insight in the formation of large-scale and high-quality 2D MoS2 by the CVD technique.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".