Electronic structure of transition metal impurities in p-type ZnO
Abstract
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 TM 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 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.
Keywords
Cite
@article{arxiv.cond-mat/0410628,
title = {Electronic structure of transition metal impurities in p-type ZnO},
author = {L. Petit and T. C. Schulthess and A. Svane and Z. Szotek and W. M. Temmerman and A. Janotti},
journal= {arXiv preprint arXiv:cond-mat/0410628},
year = {2007}
}
Comments
11 pages, 2 figures and 1 table