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DC Field | Value | Language |
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dc.citation.endPage | 3248 | - |
dc.citation.number | 9 | - |
dc.citation.startPage | 3241 | - |
dc.citation.title | CHEMISTRY OF MATERIALS | - |
dc.citation.volume | 33 | - |
dc.contributor.author | Shao, Peng | - |
dc.contributor.author | Ding, Li-Ping | - |
dc.contributor.author | Ding, Feng | - |
dc.date.accessioned | 2023-12-21T15:49:00Z | - |
dc.date.available | 2023-12-21T15:49:00Z | - |
dc.date.created | 2021-06-26 | - |
dc.date.issued | 2021-05 | - |
dc.description.abstract | Chemical vapor deposition (CVD) of transition-metal dichalcogenide (TMD) thin films, such as MoS2, on a gold (Au) surface has been regarded as one of the most promising approaches for the mass production of high-quality TMD thin films. However, the mechanism of TMD CVD growth on a gold surface remains a mystery, and many experimental observations, such as the surface chemistry during the initial stage of TMD growth and the formation of T-phase MoS2 on a Au surface, remain unclear. In this study, we systematically explored the initial stage of MoS2CVD growth on a Au(111) surface by using density functional theory-based molecular dynamics simulations. Some critical steps of MoS2 growth, such as the sulfidation of MoO3, the passivation of the Au(111) surface in the S-rich environment, and the lifting of Mo atoms from the Au substrate to form stable MoS2 nuclei, have been revealed in our atomic simulations. The theoretically predicted most stable T-phase small MoS2 clusters agree well with the previous experimental observations. Therefore, with an increase in the size of MoS2, a phase transition from the T phase to the H phase is essential for the growth of highly stable H-phase MoS2 films. This study greatly deepens our understanding of the mechanism of TMD CVD growth on a Au surface and provides guidance for the controllable CVD synthesis of various TMDs. | - |
dc.identifier.bibliographicCitation | CHEMISTRY OF MATERIALS, v.33, no.9, pp.3241 - 3248 | - |
dc.identifier.doi | 10.1021/acs.chemmater.1c00116 | - |
dc.identifier.issn | 0897-4756 | - |
dc.identifier.scopusid | 2-s2.0-85106404458 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/53210 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/acs.chemmater.1c00116 | - |
dc.identifier.wosid | 000651524100020 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Mechanism of MoS2 Growth on a Au(111) Surface: An Ab Initio Molecular Dynamics Study | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Materials Science, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry; Materials Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | CHEMICAL-VAPOR-DEPOSITION | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | SINGLE-LAYER MOS2 | - |
dc.subject.keywordPlus | NANOSHEETS | - |
dc.subject.keywordPlus | SULFUR | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | EVOLUTION | - |
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