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Oxygen and hydroxyl adsorption on MS 2 (M = Mo, W, Hf) monolayers: a first‐principles molecular dynamics study
Author(s) -
Iordanidou K.,
Houssa M.,
Pourtois G.,
Afanas'ev V. V.,
Stesmans A.
Publication year - 2016
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201600210
Subject(s) - monolayer , dangling bond , adsorption , oxygen , passivation , chemical physics , chemistry , metal , fermi level , molecular dynamics , vacancy defect , photochemistry , molecular oxygen , materials science , computational chemistry , inorganic chemistry , crystallography , nanotechnology , layer (electronics) , hydrogen , organic chemistry , physics , quantum mechanics , electron
In this paper, we study the oxygen and hydroxyl adsorption on both pristine and S deficient MS 2 (M = Mo, W, Hf) monolayers, using first‐principles molecular dynamics calculations. Our simulations reveal that single‐layer HfS 2 suffers severely from oxidation, which results in the formation of strong Hf–O bonds, likely degrading the transport properties of the material. Oxygen adsorption on S deficient monolayers acts as a passivation mechanism, both ”structurally” by saturating the dangling bonds of neighboring metal atoms and ”electronically” by removing the S vacancy induced gap states. Hydroxyl adsorption on pristine monolayers generates spin‐polarized gap states, and for HfS 2 in particular, causes the Fermi level pinning close to the conduction band edge.