DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kang, Jeung Ku | ko |
dc.contributor.author | Musgrave, CB | ko |
dc.date.accessioned | 2013-03-04T09:15:25Z | - |
dc.date.available | 2013-03-04T09:15:25Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2002-03 | - |
dc.identifier.citation | JOURNAL OF APPLIED PHYSICS, v.91, no.5, pp.3408 - 3414 | - |
dc.identifier.issn | 0021-8979 | - |
dc.identifier.uri | http://hdl.handle.net/10203/82289 | - |
dc.description.abstract | We use density functional theory to investigate atomic layer deposition (ALD) mechanism of silicon dioxide on the Si(100)-2x1 surface from the precursors SiCl4 and H2O. First, we explore the reaction mechanism of water with the bare Si(100)-2x1 surface to produce surface hydroxyl groups. We find that this reaction proceeds through a two-step pathway with an overall barrier of 33.3 kcal/mol. Next, we investigate the ALD mechanism for the binary reaction sequence: the SiCl4 half reaction and the H2O half reaction. For the SiCl4 half reaction, SiCl4 first forms a sigma-bond with the oxygen of the surface OH group and then releases an HCl molecule. The predicted barrier for this process is 15.8 kcal/mol. Next, adsorbed SiCl3 reacts with a neighboring OH group to form bridged SiCl2 with a barrier of 22.6 kcal/mol. The H2O half reaction also proceeds through two sequential steps with an overall barrier of 19.1 kcal/mol for the reaction of H2O with bridged SiCl2 to form bridged Si(OH)(2). The predicted barrier of 22.6 kcal/mol for the rate-limiting step of the ALD binary reaction mechanism is consistent with the experimental value of 22.0 kcal/mol. In addition, we find that the calculated frequencies are in good agreement with the experimentally measured IR spectra. (C) 2002 American Institute of Physics. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | DENSITY-FUNCTIONAL THERMOCHEMISTRY | - |
dc.subject | SCANNING-TUNNELING-MICROSCOPY | - |
dc.subject | MOLECULAR-ORBITAL METHODS | - |
dc.subject | BINARY REACTION SEQUENCE | - |
dc.subject | GAUSSIAN-BASIS SETS | - |
dc.subject | HYDROGEN ABSTRACTION | - |
dc.subject | WATER-ADSORPTION | - |
dc.subject | ROOM-TEMPERATURE | - |
dc.subject | SI(100) SURFACE | - |
dc.subject | SI(001) SURFACE | - |
dc.title | Mechanism of atomic layer deposition of SiO2 on the silicon (100)-2x1 surface using SiCl4 and H2O as precursors | - |
dc.type | Article | - |
dc.identifier.wosid | 000174182400128 | - |
dc.identifier.scopusid | 2-s2.0-33845458388 | - |
dc.type.rims | ART | - |
dc.citation.volume | 91 | - |
dc.citation.issue | 5 | - |
dc.citation.beginningpage | 3408 | - |
dc.citation.endingpage | 3414 | - |
dc.citation.publicationname | JOURNAL OF APPLIED PHYSICS | - |
dc.identifier.doi | 10.1063/1.1436294 | - |
dc.contributor.localauthor | Kang, Jeung Ku | - |
dc.contributor.nonIdAuthor | Musgrave, CB | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THERMOCHEMISTRY | - |
dc.subject.keywordPlus | SCANNING-TUNNELING-MICROSCOPY | - |
dc.subject.keywordPlus | MOLECULAR-ORBITAL METHODS | - |
dc.subject.keywordPlus | BINARY REACTION SEQUENCE | - |
dc.subject.keywordPlus | GAUSSIAN-BASIS SETS | - |
dc.subject.keywordPlus | HYDROGEN ABSTRACTION | - |
dc.subject.keywordPlus | WATER-ADSORPTION | - |
dc.subject.keywordPlus | ROOM-TEMPERATURE | - |
dc.subject.keywordPlus | SI(100) SURFACE | - |
dc.subject.keywordPlus | SI(001) SURFACE | - |
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