Atomic Scale Modeling of ZrO2 and HfO2 Atomic Layer Deposition on Silicon: Linking Density Functional Theory and Kinetic Monte Carlo

ABSTRACTThe present paper establishes some required elements from both Quantum calculations and Kinetic Monte Carlo Modeling to perform full atomic scale simulations of Zirconia and Hafnia Atomic Layer Deposition (ALD) on Silicon technology process. In this view, we present quantum cluster calculations that investigate reaction pathways being part of the chemical reactions taking place at the different stages of the ALD growth. In particular, we detail ongoing research effort on the hydrolysis of adsorbed HfCl3 and ZrCl3 on ultra-thin SiO2. At very low water dose, the hydrolysis appears to be un-favourable. The complete reaction pathways with their associated activation barrier are detailed. We then show that actual available mechanisms emanating from quantum calculations are not sufficient to give a coherent picture of the layer structuring through a Kinetic Monte Carlo technique with the hope of giving new directions for further quantum studies.