| dc.contributor.author | Yang, Liqiu | |
| dc.contributor.author | Tiwari, Subodh C | |
| dc.contributor.author | Jo, Seong S | |
| dc.contributor.author | Hong, Sungwook | |
| dc.contributor.author | Mishra, Ankit | |
| dc.contributor.author | Krishnamoorthy, Aravind | |
| dc.contributor.author | Kalia, Rajiv K | |
| dc.contributor.author | Nakano, Aiichiro | |
| dc.contributor.author | Jaramillo, R. | |
| dc.contributor.author | Vashishta, Priya | |
| dc.date.accessioned | 2021-09-20T17:41:32Z | |
| dc.date.available | 2021-09-20T17:41:32Z | |
| dc.date.issued | 2021-02-02 | |
| dc.identifier.uri | https://hdl.handle.net/1721.1/132028 | |
| dc.description.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 | 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.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | |
| dc.identifier.mitlicense | PUBLISHER_CC | |
| 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 | 2021-02-11T16:48:06Z | |
| 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 | 2021-02-11T16:48:05Z | |
| mit.license | PUBLISHER_CC | |
| mit.metadata.status | Authority Work and Publication Information Needed | |
