Transition Metal Dichalcogenide MoS${}_2$: oxygen and fluorine functionalization for selective plasma processing
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| Format: | Preprint |
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2026
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| _version_ | 1866913074610438144 |
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| author | Polyachenko, Yury Barsukov, Yuri Khalid, Shoaib Kaganovich, Igor |
| author_facet | Polyachenko, Yury Barsukov, Yuri Khalid, Shoaib Kaganovich, Igor |
| contents | Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen removal while preserving the metal lattice. Using ab-initio molecular dynamics (AIMD), we demonstrate that oxygen and fluorine functionalization widen the processing window by significantly lowering the sulfur sputtering energy threshold ($E_{\text{sputt,S}}$) of MoS${}_2$ from $\sim 30$ eV to $\sim 10$ eV via formation of sputtering products such as SO${}_2$ and SF${}_n$. Additionally, we show that experimentally relevant cryogenic temperatures strongly affect $E_{\text{sputt,S}}$. The dependence is confirmed via AIMD and also predicted by a mechanistic parameter-free theory, suggesting that $E_{\text{sputt}}(T)$ generalizes to other TMDs, functionalization, and surface impacts in general. Our results highlight oxygen/fluorine functionalization, ionic impact angle, and material temperature to be key control parameters for selective, damage-controlled chalcogen removal in TMD processing. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_11891 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Transition Metal Dichalcogenide MoS${}_2$: oxygen and fluorine functionalization for selective plasma processing Polyachenko, Yury Barsukov, Yuri Khalid, Shoaib Kaganovich, Igor Materials Science Mesoscale and Nanoscale Physics Chemical Physics Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen removal while preserving the metal lattice. Using ab-initio molecular dynamics (AIMD), we demonstrate that oxygen and fluorine functionalization widen the processing window by significantly lowering the sulfur sputtering energy threshold ($E_{\text{sputt,S}}$) of MoS${}_2$ from $\sim 30$ eV to $\sim 10$ eV via formation of sputtering products such as SO${}_2$ and SF${}_n$. Additionally, we show that experimentally relevant cryogenic temperatures strongly affect $E_{\text{sputt,S}}$. The dependence is confirmed via AIMD and also predicted by a mechanistic parameter-free theory, suggesting that $E_{\text{sputt}}(T)$ generalizes to other TMDs, functionalization, and surface impacts in general. Our results highlight oxygen/fluorine functionalization, ionic impact angle, and material temperature to be key control parameters for selective, damage-controlled chalcogen removal in TMD processing. |
| title | Transition Metal Dichalcogenide MoS${}_2$: oxygen and fluorine functionalization for selective plasma processing |
| topic | Materials Science Mesoscale and Nanoscale Physics Chemical Physics |
| url | https://arxiv.org/abs/2601.11891 |