Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors
Bibliographic record
Abstract
Abstract Chemical vapor deposition (CVD) through sulfidation of MoO 3 is one of the most important synthesis techniques to obtain large-scale and high-quality two-dimensional (2D) MoS 2 . Recently, H 2 S precursor is being used in the CVD technique to synthesize 2D MoS 2 . Although several studies have been carried out to examine the mechanism of MoS 2 growth in the presence of sulfur and MoO 3 precursors, the growth of MoS 2 in the presence of H 2 S precursor has largely remained unknown. In this study, we present a Reactive molecular dynamics (RMD) simulation to investigate the reaction mechanism of MoS 2 from MoO 3 and H 2 S precursors. The intermediate molecules formation, the reason behind those formations, and the surface compositions of MoO x S y H z during the initial steps of CVD have all been quantified. Surprisingly, a sudden separation of sulfur atoms from the surface was observed in the H 2 S 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 MoS 2 synthesized by MoO 3 and H 2 S precursors were compared to those of a system using S 2 and MoO 3 precursors. The most stable subsidiary formation from the H 2 S precursor was found to be H 2 O, whereas in case of S 2 precursor it was SO. These results provide a valuable insight in the formation of large-scale and high-quality 2D MoS 2 by the CVD technique.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 teacher head, 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".