We perform first-principles calculations to investigate the defect properties of O vacancies in amorphous HfSiO4. For atomic models generated from molecular dynamics simulations, we find that O vacancies, which have only Hf atoms or a mixture of Hf and Si in the neighborhood, behave as charge trap centers, similar to those in HfO2. On the other hand, O vacancies surrounded by only Si atoms are energetically most favorable and have very high trap energies for both electron and hole carriers. Thus, these defects are suggested to be responsible for the reduction of threshold voltage instability.

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