Size and Chemical Environment Control Nanopore Geometry in 2D MoS <sub>2</sub> : From Irregular to Triangular Defects
Bibliographic record
Abstract
Abstract Defects in 2D transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS 2 ), can modulate their optoelectronic and membrane properties. Increased structural complexity and a quasi‐2D nature complicate the study of extended defects in MoS 2 . To address this knowledge gap, coordination‐dependent atomic fingerprints are advanced for undercoordinated atoms in TMDs, enabling the cataloging of nanopore isomers in MoS 2 . Combining the introduced fingerprints with extensive density functional theory calculations of etching energies, stochastic kinetic Monte Carlo simulations of defect formation, and chemical graph theory for distinguishing nanopore shapes, predicts the most probable nanopores in MoS 2 . A range of size‐dependent topologies are revealed from elongated to perfectly triangular, where smaller defects are irregular, while larger ones are more symmetric, exhibiting qualitative agreement with experiments. Moving toward a sulfur‐rich chemical environment slows down the growth of larger pores and makes them perfectly triangular, providing an experimental route to control nanopore synthesis. The size‐dependent structural order in MoS 2 nanopores elucidated here will enable precise control over the defect shape and size distribution in the material for various application areas, including seawater desalination, gas separations, DNA sequencing, and optoelectronic devices.
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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 | 0.000 | 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 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".