First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO<sub>2</sub>
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Bibliographic record
Abstract
Intrinsic defects, including vacancies at the Cu and Al sites (V Cu and V Al ), substitutional Cu at the Al site (Cu Al ), and interstitial O (O i ), have been proposed to be responsible for the p-type conductivity in CuAlO 2 . We have investigated the formation energies of these and other intrinsic defects in CuAlO 2 using GGA+U calculations. Our results support previous studies that the potential alignment and image charge correction are required in the calculation of defect formation energies by using the supercell approach. In CuAlO 2 , these p-type defects (V Cu , V Al , Cu Al , and O i ) invariably have lower formation energies than their n-type counterparts. Particularly, V Cu and Cu Al have the lowest formation energies among intrinsic defects, and therefore are most likely responsible for the p-type conductivity. However, the transition levels of the V Cu and Cu Al defects are deep, which are responsible for the poor p-type conductivity in CuAlO 2 .
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|---|---|---|
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