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An important source of degradation in thin dielectric material layers is the generation and migration of oxygen vacancies. We investigated the formation of Frenkel pairs (FPs) in HfO 2 as the first structural step for the creation of new defects as well as the migration of preexisting and newly built oxygen vacancies by nudged elastic band (NEB) calculations and stress induced leakage current (SILC) experiments. The analysis indicates, that for neutral systems no stable intimate FPs are built, whereas for the charge states q ¼ AE 2 FPs are formed at threefold and at fourfold coordinated oxygen lattice sites. Their generation and annihilation rate are in equilibrium according to the Boltzmann statistics. Distant FPs (stable defects) are unlikely to build due to high formation energies and therefore cannot be accounted for the measured gate leakage current increase of nMOSFETs under constant voltage stress. The negatively charged oxygen vacancies were found to be very immobile in contrast to positively charged V 0 's with a low migration barrier that coincides well with the experimentally obtained activation energy. We show that rather the activation of preexisting defects and migration towards the interface than the defect generation are the cause for the gate oxide degradation.

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