Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Understanding the oxidation mechanisms of black phosphorus (BP) at the atomic scale is essential for developing effective passivation strategies to enhance its stability in ambient conditions. To explore this, the effects of O 2 and H 2 O molecules on BP layers are elucidated using reactive force field (ReaxFF) molecular dynamics simulations at constant concentrations of molecules and room temperature. As a potential solution, the passivation efficacy of 1,4,5,8‐naphthalenetetracarboxylic dianhydride (NTCDA) is evaluated. The initial oxidation processes are analyzed through atomic structural changes, charge dynamics, and radial distribution functions. Moreover, the thickness of the oxidized BP layers is quantitatively determined. Results show that elevated O 2 concentrations significantly accelerate oxidation and increase the thickness of the oxidized layers, while H 2 O has a weaker influence. The interaction between O⁻ and H⁺ ions in H 2 O reduces its interaction with BP, but O 2 molecules cause H 2 O to become negatively charged, allowing it to interact with P⁺ ions. Importantly, passivating BP with NTCDA effectively mitigates oxidation, creating a protective layer that repels O 2 molecules. Ultimately, this study reveals the initial oxidation and passivation processes of BP layers, offering crucial theoretical insights to guide experimental methods and practical applications in semiconductor devices.
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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 | 0.000 | 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 | 0.000 | 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) | 0.000 | 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 it