Unveiling oxidation mechanism of bulk ZrS2
Name
43580_2021_Article_7.pdf
Size
1.43 MB
Format
Adobe PDF
Checksum (MD5)
17dd3aabd3a381b70f29a61304369dc8
Author(s)
Jo, Seong Soon
Jaramillo, Rafael
Date Issued
February 2, 2021
Journal
MRS Advances
Publisher
Springer International Publishing
Citation
Yang, Liqiu et al. “Unveiling oxidation mechanism of bulk ZrS2.” MRS Advances 2021 (February 2021): doi.org/10.1557/s43580-021-00007-2. © 2021 The Author(s)
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Creative Commons Attribution
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1557/s43580-021-00007-2
