Mechanisms for p-type behavior of ZnO, Zn$_{1-x}$Mg$_x$O and related oxide semiconductors

Abstract: Possibilities of turning intrinsically n-type oxide semiconductors like ZnO and Zn${1-x}$Mg$_x$O into p-type materials are investigated. Motivated by recent experiments on Zn${1-x}$Mg$x$O doped with nitrogen we analyze the electronic defect levels of point defects N${{\rm O}}$, v${{\rm Zn}}$, and N${{\rm O}}$-v${{\rm Zn}}$ pairs in ZnO and Zn${1-x}$Mg$x$O by means of self-interaction-corrected density functional theory calculations. We show how the interplay of defects can lead to shallow acceptor defect levels, although the levels of individual point defects N${{\rm O}}$ are too deep in the band gap for being responsible for p-type conduction. We relate our results to p-type conduction paths at grain boundaries seen in polycrystalline ZnO and develop an understanding of a p-type mechanism which is common to ZnO, Zn$_{1-x}$Mg$_x$O, and related materials.