Mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium

The mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium and H2O was examined using ab initio calculations of hydrolysis energies to predict the order of ligand loss. These predictions were tested using in situ mass spectrometric measurements which revealed that the methyl ligand, and 65% of the methylcyclopentadienyl ligands are lost during the zirconium precursor adsorption. The remaining 35% of the methylcyclopentadienyl ligands and the methoxy ligand are lost during the subsequent H2O exposure. These measurements agree very well with the predictions, demonstrating that thermodynamic calculations are a simple and accurate predictor for the reactivities of these compounds.