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Native point defects and dangling bonds in α-Al2
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We performed hybrid functional calculations of native point defects and dangling bonds (DBs) in α-Al2O3 to aid in the identification of charge-trap and fixed-charge centers in Al 2O3/III-V metal-oxide-semiconductor structures. We find that Al vacancies ( ) are deep acceptors with transition levels less than 2.6 eV above the valence band, whereas Al interstitials (Al i ) are deep donors with transition levels within ∼2 eV of the conduction band. Oxygen vacancies ( ) introduce donor levels near midgap and an acceptor level at ∼1 eV below the conduction band, while oxygen interstitials (O i ) are deep acceptors, with a transition level near the mid gap. Taking into account the band offset between α-Al2O3 and III-V semiconductors, our results indicate that and Al DBs act as charge traps (possibly causing carrier leakage), while , Al i , O i , and O DBs act as fixed-charge centers in α-Al2O3/III-V metal-oxide-semiconductor structures.
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