We study the effects of aluminum doping on the electronic and optical properties of ZnO, via density functional simulations. We discuss the bandstructure and absorption properties of Al:ZnO as a function of the dopant concentration, and compare with recent experimental data. Our results support the formation of a transparent conductive oxide compound up to an incorporation of Al of about 3% in substitutional Zn sites. We propose an explanation to the observed degradation of conductivity in terms of interstitial defects expected to occur at high doping concentrations, beyond the Al solubility limit.
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Bazzani et al. (2011) studied this question.
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