The unexpected effect of vacancies and wrinkling on the electronic properties of MoS 2 layers

We report a combined experimental/theoretical approach to study the connection of S-vacancies and wrinkling on MoS 2 layers, and how this feature produces significant changes in the electronic structure and reactivity of this 2D material. The MoS 2 material, when used as a catalyst in operative cond...

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 21; no. 44; pp. 24731 - 24739
Main Authors Negreiros, Fábio R., Soldano, Germán J., Fuentes, Sergio, Zepeda, Trino, José-Yacamán, Miguel, Mariscal, Marcelo M.
Format Journal Article
LanguageEnglish
Published 13.11.2019
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Summary:We report a combined experimental/theoretical approach to study the connection of S-vacancies and wrinkling on MoS 2 layers, and how this feature produces significant changes in the electronic structure and reactivity of this 2D material. The MoS 2 material, when used as a catalyst in operative conditions, was found to be mainly composed of thin and short 1–5 layer sheets instead of a poorly crystalline structure, as it was previously assumed. Notably wrinkled structures with S-vacancies were also found through transmission electron microscopy. Atomistic simulations revealed a natural connection between sulfur-vacancies, wrinkling and folding. Density functional calculations further revealed that such curved structures present a lower electronic band-gap and a higher reactivity towards thiophene compared to the planar MoS 2 counterpart.
ISSN:1463-9076
1463-9084
DOI:10.1039/C9CP04347K