First-principles study of nitrogen-doped CuAlO <inf>2</inf>

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Journal Article
Physics Letters, Section A: General, Atomic and Solid State Physics, 2012, 376 (38-39), pp. 2613 - 2616
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The electronic structure and formation energies of N-doped CuAlO 2 are studied using first-principles calculations. It is found that, when a N atom is doped into CuAlO 2, the N atom prefers to substitute an O atom rather than to occupy an interstitial site of the Cu layer. The N O acts as a shallow accepter while the N i acts as a deep accepter. The results of the electronic structure show that the N-doping doesnt alter the band gap of CuAlO 2 for the both cases. In the substitutional case, the N impurity states occur at the top of valance band maximum (VBM), which provides holes and increases the p-type conductivity. However, in the interstitial case, the N impurity states occur in the middle of the band gap, which are more localized and this indicates that it is not good for p-type conductivity. © 2012 Elsevier B.V.
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