Electronic structure of transition-metal impurities inp-type ZnO

Abstract

The self-interaction corrected local spin-density approximation is used to investigate the groundstate valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a stable localised TM 2+ configuration for a TM impurity in ZnO if no additional hole donors are present. Our calculations indicate that the (+/0) donor level is situated in the band gap, as a consequence of which the TM 3+ becomes more favourable in p-type ZnO, where the Fermi level is positioned at the top of the valence band. When co-doping with N, it emerges that the carrier-mediated ferromagnetism can be realized in the scenario where the N concentration exceeds the TM impurity concentration. If TM and N concentrations are equal, the shallow acceptor levels introduced by N are fully compensated by delocalised TM d-electrons.