Unveiling oxidation mechanism of bulk ZrS2
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-info...
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| Format: | Article |
| Language: | English |
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Springer International Publishing
2021
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| Online Access: | https://hdl.handle.net/1721.1/129771 |
| _version_ | 1826192747734761472 |
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| author | Jo, Seong Soon Jaramillo, Rafael |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Jo, Seong Soon Jaramillo, Rafael |
| author_sort | Jo, Seong Soon |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T09:28:18Z |
| format | Article |
| id | mit-1721.1/129771 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T09:28:18Z |
| publishDate | 2021 |
| publisher | Springer International Publishing |
| record_format | dspace |
| spelling | mit-1721.1/1297712022-09-26T11:38:17Z Unveiling oxidation mechanism of bulk ZrS2 Jo, Seong Soon Jaramillo, Rafael Massachusetts Institute of Technology. Department of Materials Science and Engineering 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. United States. Department of Energy. Office of Basic Energy Sciences (Grant DE-SC0014607) United States. Office of Naval Research. Multidisciplinary University Research Initiative (Grant N00014-17-1-2661) 2021-02-16T18:48:57Z 2021-02-16T18:48:57Z 2021-02-02 2020-11 2021-02-07T05:00:13Z Article http://purl.org/eprint/type/JournalArticle 2059-8521 https://hdl.handle.net/1721.1/129771 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 https://doi.org/10.1557/s43580-021-00007-2 MRS Advances Creative Commons Attribution https://creativecommons.org/licenses/by/4.0/ This is a U.S. government work and not under copyright protection in the U.S.; foreign copyright protection may apply application/pdf Springer International Publishing Springer International Publishing |
| spellingShingle | Jo, Seong Soon Jaramillo, Rafael Unveiling oxidation mechanism of bulk ZrS2 |
| title | Unveiling oxidation mechanism of bulk ZrS2 |
| title_full | Unveiling oxidation mechanism of bulk ZrS2 |
| title_fullStr | Unveiling oxidation mechanism of bulk ZrS2 |
| title_full_unstemmed | Unveiling oxidation mechanism of bulk ZrS2 |
| title_short | Unveiling oxidation mechanism of bulk ZrS2 |
| title_sort | unveiling oxidation mechanism of bulk zrs2 |
| url | https://hdl.handle.net/1721.1/129771 |
| work_keys_str_mv | AT joseongsoon unveilingoxidationmechanismofbulkzrs2 AT jaramillorafael unveilingoxidationmechanismofbulkzrs2 |