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Is Single Layer MoS 2 Stable in the Air?
Author(s) -
Martincová Jana,
Otyepka Michal,
Lazar Petr
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201702860
Subject(s) - monolayer , molybdenum disulfide , dissociation (chemistry) , density functional theory , materials science , chemical physics , oxygen , molecule , catalysis , molybdenum , sulfur , layer (electronics) , oxide , electronic structure , nanostructure , nanotechnology , chemical engineering , chemistry , computational chemistry , composite material , organic chemistry , engineering , metallurgy , biochemistry
Molybdenum disulfide (MoS 2 ) is extensively studied because of its potential applications in catalysis, electronic and optoelectronic devices, and composite nanostructures. However, a recent experimental study indicated that, contrary to current beliefs, MoS 2 monolayers lack long‐term stability in air. Here, a study is presented on the oxidation of MoS 2 monolayers based on density functional theory (DFT) calculations. The results suggest that single‐layer MoS 2 samples with exposed edge sites are indeed unstable to oxidation, which occurs because of the low energetic barrier to dissociation of oxygen molecules at the Mo‐edges of MoS 2 . After an oxygen molecule dissociates, oxygen atoms replace sulfur atoms, and further oxidation causes the formation of a one‐dimensional chain‐like structure resembling that of bulk MoO 3 . This MoO 3 structure facilitates the spread of oxidation onto the surface, and the stress associated with the misfit between the MoS 2 and MoO 3 lattices may cause the experimentally observed cracking of MoS 2 flakes.