Jeudi 27 mai 2010 à 14h00
Prof. Michael Nolan du Tyndall National Institute à l'University College de Cork, Ireland
"Simulation of Growth of Metal Oxides"
Résumé:
Metal oxide films are important materials in many technologies. Understanding the growth of oxide films is important from a fundamental point of view and also in controlling their growth. In this contribution, we use density functional theory (DFT) to study the growth of metal oxide films in two different applications, namely (i) growth of rare earth metal oxides using atomic layer deposition (ALD) for high-k gate dielectrics and (ii) growth of TiO2 on the NiTi shape memory alloy. For (i), we show why ALD of La2O3 will not work, but that Er2O3 can be grown, detailing the factors at play in the ALD process. For (ii) we explain rather simply why at TiO2 layer and not an NiO layer forms on NiTi and why the growth of the oxide film is happens so easily.
The results of the DFT simulations provide important information on why particular oxides grow rather easily and new insights into their growth processes.