Monday, March 1, 2021

Welcome to the RASIRC ALD Oxide Wizard

Welcome to the RASIRC ALD Oxide Wizard. The wizard compares the reactivity of water and hydrogen peroxide for 285 different precursors.
  • Direct theoretical comparison between water and hydrogen peroxide
  • Allows for rapid screening of possible precursors
  • Allows for lower cost precursors to be used where previous water reactivity was too low
  • Allows for visualization of precursors to better understand steric hindrance effects
Starting with the five of the most common metals used in Atomic Layer Deposition (ALD) and 57 common ligands, the wizard creates the desired precursor, visualizes the precursor molecule, and concludes with a determination of reaction energetics (favorable/less favorable) in terms of intrinsic energy changes ∆E added or released in the creation of the metal oxide with H2O2 or water. The wizard allows you to make modifications to the ligand and see the effects on reactivity. Edit your design as many times as you want; when you have your desired reaction, choose the print option.

Enter The RASIRC ALD Oxide Wizard HERE!


Example using the HfI4 H2O vs H2O2 going from -30.3 to -180.5 kJ/mol - The more negative the value, the more thermodynamically likely the reaction is to occur.



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