Valency configuration of transition metal impurities in ZnO View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2006-04

AUTHORS

L. Petit, T. C. Schulthess, A. Svane, W. M. Temmerman, Z. Szotek, A. Janotti

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. More... »

PAGES

556-561

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11664-006-0099-8

DOI

http://dx.doi.org/10.1007/s11664-006-0099-8

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