Transition Metal Dichalcogenide MoS₂: Oxygen and Fluorine Functionalization for

Yury Polyachenko's computational study on figshare, last updated April 27, 2026, investigates low-temperature plasma processing for transition metal dichalcogenides. The dataset likely contains results from ab initio molecular dynamics simulations, focusing on how oxygen and fluorine functionalization affect sulfur sputtering energy thresholds in MoS2. The 16.2 MB dataset is shared under a CC-BY-NC-4.0 license.

Use Cases

• Training models to predict sputtering energy thresholds based on functionalization and temperature, as described in the study.
• Analyzing the relationship between ionic impact angle and selective chalcogen removal, a key control parameter mentioned.
• Benchmarking computational results for sulfur sputtering energy (E_sputt,S) against experimental data.
• Studying the formation of sputtering products like SO2 and SFn under different plasma conditions.

Strengths

• Dataset is based on ab initio molecular dynamics (AIMD) simulations, a high-fidelity computational method.
• Explicitly models key control parameters: oxygen/fluorine functionalization, ionic impact angle, and material temperature.
• Includes a mechanistic parameter-free theory to generalize findings to other TMDs and conditions.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset size is 16.2 MB, indicating a relatively small scale of data.

Provenance

Source

figshare, authored by Yury Polychenko.

Collection Method

Data generated from ab initio molecular dynamics (AIMD) simulations.

Time Range

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Freshness

Last updated 2026-04 27 17:03:59; freshness should be verified.

Geography

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