The unexpected effect of vacancies and wrinkling on the electronic properties of MoS2 layers

FR Negreiros and GJ Soldano and S Fuentes and T Zepeda and M Jose- Yacaman and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24731-24739 (2019).

DOI: 10.1039/c9cp04347k

We report a combined experimental/theoretical approach to study the connection of S-vacancies and wrinkling on MoS2 layers, and how this feature produces significant changes in the electronic structure and reactivity of this 2D material. The MoS2 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 MoS2 counterpart.

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