On the Electronic Structure of 2H-MoS2: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM

Manuel Ramos, Oscar A. López-Galán, Javier Polanco, Miguel José-Yacamán

Research output: Contribution to journalArticlepeer-review

Abstract

We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS2 layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transition from the typical semiconducting phase, near Fermi energy level (EF) as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic d-character orbitals and the creation of “free electrons”, possibly having an overlap between Mo-dx2-y2 and Modz2 orbitals. This research on the metallic transition of 2H-MoS2 allows us to understand the high catalytic activity for MoS2 nanostructures as extensively reported in the literature.

Original languageEnglish (US)
Article number6732
JournalMaterials
Volume15
Issue number19
DOIs
StatePublished - Oct 2022

Keywords

  • DFT
  • HOMO
  • LUMO
  • MoS
  • band structure
  • isosurface

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics

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