Understanding the catalytic effects of H2S on CVD-growth of α-alumina: Thermodynamic gas-phase simulations and density functional theory
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
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.
CVD; H2S; First principles; thermodynamic modeling
IdentifiersURN: urn:nbn:se:liu:diva-73154DOI: 10.1016/j.surfcoat.2011.09.018ISI: 000298711500040OAI: oai:DiVA.org:liu-73154DiVA: diva2:467512