Abstract
The energy levels of the oxygen vacancy in α- and θ-Al2O3 were calculated using the screened exchange hybrid functional, and explain the electron hopping and trapping levels seen in deposited Al2O3 at ∼1.8 eV below its conduction band edge. The vacancy supports five accessible charge states, from 2+ to 2−. Electron hopping corresponds to the 0/− level, which lies 1.8 eV below the conduction band edge in θ-Al2O3. This level lies much deeper than it does HfO2. The +/0 level lies at 2.8 eV above oxide valence band in θ-Al2O3 and thus below the Si valence band top.
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