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An Insight into the Phase Transformation of WS2 upon Fluorination

Radhakrishnan, S and Das, D and Deng, L and Sudeep, PM and Colas, G and de los Reyes, CA and Yazdi, S and Chu, CW and Martí, AA and Tiwary, CS and Filleter, T and Singh, AK and Ajayan, PM (2018) An Insight into the Phase Transformation of WS2 upon Fluorination. In: Advanced Materials, 30 (44).

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Official URL: https://doi.org/10.1002/adma.201803366


The transformation from semiconducting to metallic phase, accompanied by a structural transition in 2D transition metal dichalcogenides has attracted the attention of the researchers worldwide. The unconventional structural transformation of fluorinated WS2 (FWS2) into the 1T phase is described. The energy difference between the two phases debugs this transition, as fluorination enhances the stability of 1T FWS2 and makes it energetically favorable at higher F concentration. Investigation of the electronic and optical nature of FWS2 is supplemented by possible band structures and bandgap calculations. Magnetic centers in the 1T phase appear in FWS2 possibly due to the introduction of defect sites. A direct consequence of the phase transition and associated increase in interlayer spacing is a change in friction behavior. Friction force microscopy is used to determine this effect of functionalization accompanied phase transformation.

Item Type: Journal Article
Publication: Advanced Materials
Publisher: Wiley-VCH Verlag
Additional Information: The copyright for this article belongs to the Authors.
Keywords: Fluorination; Friction; Phase transitions; Transition metals; Tungsten compounds, DFT calculation; Friction force microscopy; Functionalizations; Interlayer spacings; Structural transformation; Structural transitions; TMDs; Transition metal dichalcogenides, Halogenation
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 23 Aug 2022 11:00
Last Modified: 23 Aug 2022 11:00
URI: https://eprints.iisc.ac.in/id/eprint/76216

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