Theoretical Modelling of ALD-Growth of Functional Cerium Oxide Based Thin

This project aims to provide quantitative, atomic level understanding of the nucleation and growth of thin oxide films (e.g. Cerium Oxide-based thin films) by a combination of theoretical modelling and experimental investigations. The computer modelling will involve a combination of DFT-based molecular dynamics and first principle quantum chemical calculations to yield an understanding of the growth of thin films produced by Atomic Layer Deposition, and hence a better understanding of the crystal orientation, size and quality, and the doping effects on the oxygen vacancies, charge mobility and surface activity. The result will be used as a tool to predict electronic and gas sensing properties.

This project is a joint project between Dept. of Materials Chemistry, Uppsala University, and the Dept. of Materials, Imperial College in London. The theoretical part will be performed at the Dept. of Materials Chemistry. It will be closely correlated with the experimental efforts performed by the collegues at the Imperial College in London.