Electronic structure and optical properties of Al-doped ZnO

Impure ZnO materials are of great interest in optic and electronic applications. In this work, the effects of Al-doping on the electronic structures of ZnO system are investigated in detail. We find that the crystal structure strains significantly due to the introduction of Al impurity. On the other hand, the electronic band structures show that the position of the Fermi level moves upwards and the bands split near the band gap due to the introduction of Al. This is attributed to the interaction between Al3p and Zn4s orbital, which tend to drive the system towards semimetal. Photoluminescence (PL) studies indicate that the Al-doped ZnO samples have a high density of defects. This can be explained qualitatively by the above analysis on electronic structure.