Article
Surface oxidation energetics and kinetics on MoS2 monolayer
Journal of Applied Physics
(2015)
Abstract
In this work, surface oxidation of monolayer MoS2 (one of the representative semiconductors in transition-metal dichalcogenides) has been investigated using density functional theory method. Oxygen interaction with MoS2 shows that, thermodynamically, the surface tends to be oxidized. However, the dissociative absorption of molecular oxygen on the MoS2 surface is kinetically limited due to the large energy barrier at low temperature. This finding elucidates the air stability of MoS2 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 MoS2 monolayer are useful for the understanding of surface oxidation, air stability, and electronic properties of transition-metal dichalcogenides at the atomic scale.
Disciplines
Publication Date
April 1, 2015
DOI
10.1063/1.4916536
Publisher Statement
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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Applied Physics, volume 117, issue 13, 2015, and may be found at https://doi.org/10.1063/1.4916536
© 2015 AIP Publishing LLC
Citation Information
Santosh KC, Roberto C. Longo, Robert M. Wallace and Kyeongjae Cho. "Surface oxidation energetics and kinetics on MoS2 monolayer" Journal of Applied Physics Vol. 117 Iss. 13 (2015) ISSN: 0021-8979 Available at: http://works.bepress.com/santosh-kc/21/