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Understanding the catalytic effects of H2S on CVD-growth of α-alumina: Thermodynamic gas-phase simulations and density functional theory
Sandvik Tooling.
Uppsala University. (Materials Theory)
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-7171-5383
Uppsala University. (Materials Theory)
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2011 (English)In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 206, no 7, 1771-1779 p.Article in journal (Refereed) Published
Abstract [en]

The catalytic effect of H2S on the AlCl3/H2/CO2/HCl chemical vapor deposition (CVD) process has been investigatedon an atomistic scale. We apply a combined approach with thermodynamic modeling and densityfunctional theory and show that H2S acts as mediator for the oxygenation of the Al-surface which will inturn increase the growth rate of Al2O3. Furthermore we suggest surface terminations for the three investigatedsurfaces. The oxygen surface is found to be hydrogenated, in agreement with a number of previous works.The aluminum surfaces are Cl-terminated in the studied CVD-process. Furthermore, we find that the AlClOmolecule is a reactive transition state molecule which interacts strongly with the aluminum and oxygensurfaces.

Place, publisher, year, edition, pages
Elsevier, 2011. Vol. 206, no 7, 1771-1779 p.
Keyword [en]
CVD; H2S; First principles; thermodynamic modeling
National Category
Materials Chemistry
URN: urn:nbn:se:liu:diva-73154DOI: 10.1016/j.surfcoat.2011.09.018ISI: 000298711500040OAI: diva2:467512
Available from: 2011-12-19 Created: 2011-12-19 Last updated: 2015-03-11

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Pedersen, Henrik
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