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Title: Surface oxidation energetics and kinetics on MoS{sub 2} monolayer

In this work, surface oxidation of monolayer MoS{sub 2} (one of the representative semiconductors in transition-metal dichalcogenides) has been investigated using density functional theory method. Oxygen interaction with MoS{sub 2} shows that, thermodynamically, the surface tends to be oxidized. However, the dissociative absorption of molecular oxygen on the MoS{sub 2} surface is kinetically limited due to the large energy barrier at low temperature. This finding elucidates the air stability of MoS{sub 2} surface in the atmosphere. Furthermore, the presence of defects significantly alters the surface stability and adsorption mechanisms. The electronic properties of the oxidized surface have been examined as a function of oxygen adsorption and coverage as well as substitutional impurities. Our results on energetics and kinetics of oxygen interaction with the MoS{sub 2} monolayer are useful for the understanding of surface oxidation, air stability, and electronic properties of transition-metal dichalcogenides at the atomic scale.
Authors:
;  [1] ; ;  [1] ;  [2]
  1. Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22399403
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 13; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; DENSITY FUNCTIONAL METHOD; DIFFUSION BARRIERS; ELECTRONIC STRUCTURE; MOLYBDENUM SULFIDES; OXIDATION; OXYGEN; PHASE STABILITY; SEMICONDUCTOR MATERIALS; SURFACES; TEMPERATURE DEPENDENCE; TRANSITION ELEMENTS