Unveiling oxidation mechanism of bulk ZrS2
Name
43580_2021_Article_7.pdf
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1.43 MB
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Adobe PDF
Checksum (MD5)
17dd3aabd3a381b70f29a61304369dc8
Author(s)
Yang, Liqiu
Tiwari, Subodh C
Jo, Seong S
Hong, Sungwook
Mishra, Ankit
Krishnamoorthy, Aravind
Kalia, Rajiv K
Nakano, Aiichiro
Jaramillo, R.
Vashishta, Priya
Date Issued
February 2, 2021
Publisher
Springer International Publishing
Version
Final published version
Abstract
Abstract
Transition metal dichalcogenides have shown great potential for next-generation electronic and optoelectronic devices. However, native oxidation remains a major issue in achieving their long-term stability, especially for Zr-containing materials such as ZrS2. Here, we develop a first principles-informed reactive forcefield for Zr/O/S to study oxidation dynamics of ZrS2. Simulation results reveal anisotropic oxidation rates between (210) and (001) surfaces. The oxidation rate is highly dependent on the initial adsorption of oxygen molecules on the surface. Simulation results also provide reaction mechanism for native oxide formation with atomistic details.
Graphic Abstract
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Creative Commons Attribution
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DOI of Published Version
https://doi.org/10.1557/s43580-021-00007-2
