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DC Field | Value | Language |
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dc.citation.startPage | 148156 | - |
dc.citation.title | APPLIED SURFACE SCIENCE | - |
dc.citation.volume | 538 | - |
dc.contributor.author | Hidayat, Romel | - |
dc.contributor.author | Chowdhury, Tanzia | - |
dc.contributor.author | Kim, Yewon | - |
dc.contributor.author | Kim, Seongyoon | - |
dc.contributor.author | Mayangsari, Tirta Rona | - |
dc.contributor.author | Kim, Soo-Hyun | - |
dc.contributor.author | Lee, Won-Jun | - |
dc.date.accessioned | 2023-12-21T16:12:56Z | - |
dc.date.available | 2023-12-21T16:12:56Z | - |
dc.date.created | 2023-01-05 | - |
dc.date.issued | 2021-02 | - |
dc.description.abstract | We studied co-reactants for tungsten chloride precursors by density functional theory calculation to find the proper reducing agent. Tungsten chlorides, WCl6 and WCl5, are gaining attention for the fluorine-free atomic layer deposition (ALD) of tungsten. We created a W4Cl12 cluster by optimizing the number of tungsten and chlorine atoms in the chlorine-passivated tungsten cluster. We predicted the growth of tungsten carbide by the reaction of trimethylaluminum with the cluster, confirming that the cluster can mimic the chlorine-passivated tungsten surface. Then we simulated the reaction between the W4Cl12 cluster and four co-reactants. Possible reaction pathways between the cluster and the co-reactants were simulated to compare the reaction energies and activation energies. All co-reactants of the present work, atomic hydrogen, H-2, SiH4, and B2H6, would act as reducing agents with the reaction energies of -2.07 eV, -0.01 eV, -0.28 eV, and -0.45 eV, respectively. The reducing power was in the order of atomic hydrogen, B2H6, SiH4, and H-2 with activation energies of +0.04 eV, +0.18 eV, +1.18 eV, and +2.32 eV, respectively. B2H6 is the most promising gas-phase candidate due to its low activation energy for reduction and high activation energy for boron incorporation. | - |
dc.identifier.bibliographicCitation | APPLIED SURFACE SCIENCE, v.538, pp.148156 | - |
dc.identifier.doi | 10.1016/j.apsusc.2020.148156 | - |
dc.identifier.issn | 0169-4332 | - |
dc.identifier.scopusid | 2-s2.0-85093692641 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/64062 | - |
dc.identifier.url | http://dx.doi.org/10.1016/j.apsusc.2020.148156 | - |
dc.identifier.wosid | 000594831400002 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER | - |
dc.title | Density functional theory study on the reducing agents for atomic layer deposition of tungsten using tungsten chloride precursor | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter | - |
dc.relation.journalResearchArea | Chemistry; Materials Science; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Atomic layer deposition | - |
dc.subject.keywordAuthor | Tungsten | - |
dc.subject.keywordAuthor | Reducing agent | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Tungsten chloride | - |
dc.subject.keywordPlus | SILICON CHLORIDES | - |
dc.subject.keywordPlus | SURFACE-REACTION | - |
dc.subject.keywordPlus | CVD-W | - |
dc.subject.keywordPlus | FILMS | - |
dc.subject.keywordPlus | OXIDE | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | FLUORINE | - |
dc.subject.keywordPlus | GROWTH | - |
dc.subject.keywordPlus | ALD | - |
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