The energetics of proton and H release from H-complexed defects were compared by using first-principles density functional theory. The calculations were used to assess models for the total dose build-up of interface traps and charge-trapping. It was found that H-passivated O vacancies were a likely source of H, and that proton release was favored (by at least 1.2eV) over the release of neutral H. It was also found that the formation energies of most defects did not depend strongly upon the local environment in the amorphous oxide. However, the energy of a proton which was bound to various bridging O sites could vary by more than 1.0eV. Even when this was taken into account, proton release continued to dominate neutral H release by more than 0.5eV. The calculations also showed that one defect, the H bridge, could be a source of electron paramagnetic resonance inactive trapped positive charge in the oxide.

Hydrogen-Related Defects in Irradiated SiO2. P.E.Bunson, M.Di Ventra, S.T.Pantelides, D.M.Fleetwood, R.D.Schrimpf: IEEE Transactions on Nuclear Science, 2000, 47[6], 2289-96