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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