Transition Metal Dichalcogenide MoS${}_2$: oxygen and fluorine functionalization for selective plasma processing

Yury Polyachenko; Yuri Barsukov; Shoaib Khalid; Igor Kaganovich

doi:10.1021/acs.jpclett.6c00348

paper

Transition Metal Dichalcogenide MoS $_{2}$ : oxygen and fluorine functionalization for selective plasma processing

arXiv:2601.11891 · doi:10.1021/acs.jpclett.6c00348

Abstract

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 ( $E_{sputt,S}$ ) 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 $E_{sputt,S}$ . The dependence is confirmed via AIMD and also predicted by a mechanistic parameter-free theory, suggesting that $E_{sputt} (T)$ 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.

final version accepted to JPCL

Transition Metal Dichalcogenide MoS2​: oxygen and fluorine functionalization for selective plasma processing

Abstract

References in corpus (11)

Transition Metal Dichalcogenide MoS $_{2}$ : oxygen and fluorine functionalization for selective plasma processing