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Interaction of oxygen vacancies and lanthanum in Hf-based high-k dielectrics: an ab initio investigation

The interaction between oxygen vacancies and La atoms in the La doped HfO2 dielectric were studied using first principles total energy calculations. La dopants in the vicinity of a neutral oxygen vacancy (V O) show lower formation energy compared to the La defects far from V O centres. La doping in HfO2 leads to the shift of the defect states of oxygen vacancies towards the conduction band edge. A statistical average of this shift over several possible configurations of La atoms and V O shows that the incorporation of La effectively passivates the V O induced defect states leading to the reduction of the gate leakage current and improvement of the device reliability.