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Valency configuration of transition metal impurities in ZnO

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 Zn^sub 1-x^TM^sub x^O, the localized TM^sup 2+^ configuration is energetically favored...

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Bibliographic Details
Published in:Journal of electronic materials 2006-04, Vol.35 (4), p.556-561
Main Authors: Petit, L, Schulthess, T C, Svane, A, Temmerman, W M, Szotek, Z, Janotti, A
Format: Article
Language:English
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Summary: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 Zn^sub 1-x^TM^sub x^O, the localized TM^sup 2+^ 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 ε^sub F^ close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with ε^sub F^ 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. [PUBLICATION ABSTRACT]
ISSN:0361-5235
1543-186X
DOI:10.1007/s11664-006-0099-8