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http://dx.doi.org/10.5012/bkcs.2010.31.12.3579

Reaction of Tri-methylaluminum on Si (001) Surface for Initial Aluminum Oxide Thin-Film Growth  

Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education)
Kim, Dae-Hyun (Department of Materials Engineering, Korea University of Technology and Education)
Jeong, Yong-Chan (Department of Materials Engineering, Korea University of Technology and Education)
Seo, Hwa-Il (School of Information Technology, Korea University of Technology and Education)
Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.12, 2010 , pp. 3579-3582 More about this Journal
Abstract
We studied the reaction of tri-methylaluminum (TMA) on hydroxyl (OH)-terminated Si (001) surfaces for the initial growth of aluminum oxide thin-films using density functional theory. TMA was adsorbed on the oxygen atom of OH due to the oxygen atom’s lone pair electrons. The adsorbed TMA reacted with the hydrogen atom of OH to produce a di-methylaluminum group (DMA) and methane with an energy barrier of 0.50 eV. Low energy barriers in the range of 0 - 0.11 eV were required for DMA migration to the inter-dimer, intra-dimer, and inter-row sites on the surface. A unimethylaluminum group (UMA) was generated at each site with low energy barriers in the range of 0.21 - 0.25 eV. Among the three sites, the inter-dimer site was the most probable for UMA formation.
Keywords
Tri-methylaluminum; ALD; Silicon surface; Density function theory;
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