Electronic structure of transition metal impurities in p-type ZnO

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The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a stable localised TM²⁺ 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 TM³⁺ 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.