Electronic structure of oxygen vacancies in La2O3, Lu2O3 and LaLuO3

This paper presents first principles calculations of the energy levels of the oxygen vacancy in La2O3, Lu2O3 and LaLuO3. The levels lie above the Si gap when aligned using the known band offsets. In hexagonal La2O3, Lu2O3 and LaLuO3, oxygen vacancies with 4 neighbours have similar properties to those in HfO2, where they are the main cause of trapping instability. Oxygen vacancies with 6 neighbours have no negative charged state so that they are less important for charge trapping.