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

FUENTES-MOYADO, SERGIO; MARISCAL, MARCELO MARIO; NEGREIROS, FABIO R.; ZEPEDA PARTIDA, TRINO ARMANDO; SOLDANO, GERMAN JOSE; JOSE YACAMAN, MIGUEL

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Lugar: CAMBRIDGE; Año: 2019 vol. 21 p. 24731 - 24739

1463-9076

We report a combined experimental/theoretical approach to study the connection of S-vacancies and wrinkling on MoS2 layers, and how this feature produce significant changes on its 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 layers 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