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Ab initio precursor design for rare earth oxide ALD

Simon D. Elliott 

University College Cork, Tyndall National Institute (TYNDALL), Lee Maltings, Prospect Row, Cork, Ireland


At the atomic scale, the success of atomic layer deposition (ALD) depends on the efficient elimination of precursor ligands from the surface of the growing film. For the ALD of high-k rare earth oxide films, we consider alkoxide, cyclopentadienyl, beta-diketonate and amide precursors of La and Sc, as representative rare earths. We use density functional theory to compute their reactivity with respect to ligand elimination during ALD with water vapour, neglecting surface effects so that intrinsic precursor chemistry comes to the fore. The energetic data are correlated with electronic properties and steric demand, allowing recommendations for precursor design to be made. Ligands that are weaker Lewis bases than Brønsted bases are shown to be more successful as components of ALD precursors.


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Presentation: Invited at E-MRS Fall Meeting 2007, Symposium C, by Simon D. Elliott
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-05-14 19:09
Revised:   2009-06-07 00:44