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

Fábio R. Negreiros, Germán J. Soldano, Sergio Fuentes, Trino Zepeda, Miguel José-Yacamán, Marcelo M. Mariscal

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)24731-24739
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number44
DOIs
StatePublished - 2019

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'The unexpected effect of vacancies and wrinkling on the electronic properties of MoS2 layers'. Together they form a unique fingerprint.

Cite this