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Structural, electronic and energetic properties of water adsorbed on beta-Si3N4 (0001) surface: First-principles calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2010 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 604, no 5-6, 617-622 p.Article in journal (Refereed) Published
Abstract [en]

Structural, energetic and electronic properties of water molecules adsorbed on beta-Si3N4 (0 00 1) surface, at various coverages, are investigated using density functional theory. At low coverages (0 <= 0.5), it is found that all H2O molecules undergo spontaneous dissociation forming hydroxyl (OH) and imino (NH) groups where the reactive sites are identified, a result shown for the first time using ab initio theory. For higher coverages (0 > 0.5), only partial dissociation takes place where some of the molecules stay intact being bound via H-bond in good agreement with experimental findings. The driving force for the water dissociation has been identified to be dangling bonds on lower coordinated N and Si surface atoms showing that not all surface atoms are reactive corroborating with previous experimental findings.

Place, publisher, year, edition, pages
2010. Vol. 604, no 5-6, 617-622 p.
Keyword [en]
Water-semiconductor interface, Silicon nitride, Density functional, theory, initio molecular-dynamics, augmented-wave method, silicon-nitride, ab-initio, mechanism
National Category
Other Engineering and Technologies not elsewhere specified
Identifiers
URN: urn:nbn:se:kth:diva-19375DOI: 10.1016/j.susc.2010.01.001ISI: 000276297000024Scopus ID: 2-s2.0-77249171689OAI: oai:DiVA.org:kth-19375DiVA: diva2:337422
Funder
Swedish Research Council
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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