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dc.contributor.authorRaghunath, Putikamen_US
dc.contributor.authorLee, Yun-Minen_US
dc.contributor.authorWu, Shang-Yingen_US
dc.contributor.authorWu, Jong-Shinnen_US
dc.contributor.authorLin, Ming-Changen_US
dc.date.accessioned2014-12-08T15:30:35Z-
dc.date.available2014-12-08T15:30:35Z-
dc.date.issued2013-06-15en_US
dc.identifier.issn0020-7608en_US
dc.identifier.urihttp://dx.doi.org/10.1002/qua.24396en_US
dc.identifier.urihttp://hdl.handle.net/11536/21850-
dc.description.abstractHydrogen atoms and SiHx (x = 1-3) radicals coexist during the chemical vapor deposition (CVD) of hydrogenated amorphous silicon (a-Si: H) thin films for Si-solar cell fabrication, a technology necessitated recently by the need for energy and material conservation. The kinetics and mechanisms for H-atom reactions with SiHx radicals and the thermal decomposition of their intermediates have been investigated by using a high high-level ab initio molecular-orbital CCSD (Coupled Cluster with Single and Double)(T)/CBS (complete basis set extrapolation) method. These reactions occurring primarily by association producing excited intermediates, (SiH2)-Si-1, (SiH2)-Si-3, SiH3, and SiH4, with no intrinsic barriers were computed to have 75.6, 55.0, 68.5, and 90.2 kcal/mol association energies for x = 1-3, respectively, based on the computed heats of formation of these radicals. The excited intermediates can further fragment by H-2 elimination with 62.5, 44.3, 47.5, and 56.7 kcal/mol barriers giving Si-1, Si-3, SiH, and (SiH2)-Si-1 from the above respective intermediates. The predicted heats of reaction and enthalpies of formation of the radicals at 0 K, including the latter evaluated by the isodesmic reactions, SiHx + CH4 SiH4 + CHx, are in good agreement with available experimental data within reported errors. Furthermore, the rate constants for the forward and unimolecular reactions have been predicted with tunneling corrections using transition state theory (for direct abstraction) and variational Rice-Ramsperger-Kassel-Marcus theory (for association/decomposition) by solving the master equation covering the P, T-conditions commonly employed used in industrial CVD processes. The predicted results compare well experimental and/or computational data available in the literature. (C) 2013 Wiley Periodicals, Inc.en_US
dc.language.isoen_USen_US
dc.subjectab initio calculationen_US
dc.subjectsilane chemistryen_US
dc.subjectreaction mechanismen_US
dc.subjectrate constanten_US
dc.titleAb Initio Chemical Kinetics for Reactions of H Atoms with SiHx (x=1-3) Radicals and Related Unimolecular Decomposition Processesen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/qua.24396en_US
dc.identifier.journalINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRYen_US
dc.citation.volume113en_US
dc.citation.issue12en_US
dc.citation.spage1735en_US
dc.citation.epage1746en_US
dc.contributor.department機械工程學系zh_TW
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Mechanical Engineeringen_US
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000318538100008-
dc.citation.woscount2-
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