Abstract
We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM=Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1−xTMxO, the localized TM2+ configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy εF close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with εF close to the valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.
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Petit, L., Schulthess, T.C., Svane, A. et al. Valency configuration of transition metal impurities in ZnO. J. Electron. Mater. 35, 556–561 (2006). https://doi.org/10.1007/s11664-006-0099-8
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DOI: https://doi.org/10.1007/s11664-006-0099-8