| dc.contributor.author | Jo, Seong Soon | |
| dc.contributor.author | Jaramillo, Rafael | |
| dc.date.accessioned | 2021-02-16T18:48:57Z | |
| dc.date.available | 2021-02-16T18:48:57Z | |
| dc.date.issued | 2021-02-02 | |
| dc.date.submitted | 2020-11 | |
| dc.identifier.issn | 2059-8521 | |
| dc.identifier.uri | https://hdl.handle.net/1721.1/129771 | |
| dc.description.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. | en_US |
| dc.description.sponsorship | United States. Department of Energy. Office of Basic Energy Sciences (Grant DE-SC0014607) | en_US |
| dc.description.sponsorship | United States. Office of Naval Research. Multidisciplinary University Research Initiative (Grant N00014-17-1-2661) | en_US |
| dc.publisher | Springer International Publishing | en_US |
| dc.relation.isversionof | https://doi.org/10.1557/s43580-021-00007-2 | en_US |
| dc.rights | Creative Commons Attribution | en_US |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | en_US |
| dc.source | Springer International Publishing | en_US |
| dc.title | Unveiling oxidation mechanism of bulk ZrS2 | en_US |
| dc.type | Article | en_US |
| dc.identifier.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) | en_US |
| dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | en_US |
| dc.relation.journal | MRS Advances | en_US |
| dc.eprint.version | Final published version | en_US |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
| eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
| dc.date.updated | 2021-02-07T05:00:13Z | |
| dc.language.rfc3066 | en | |
| dc.rights.holder | This is a U.S. government work and not under copyright protection in the U.S.; foreign copyright protection may apply | |
| dspace.embargo.terms | N | |
| dspace.date.submission | 2021-02-07T05:00:13Z | |
| mit.journal.volume | 2021 | en_US |
| mit.license | PUBLISHER_CC | |
| mit.metadata.status | Complete | |
