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Valency Configuration of Transition Metal Impurities in ZnO | | L. Petit
; T.C. Schulthess
; A. Svane
; W.M. Temmerman
; Z. Szotek
; A. Janotti
; | | Date: |
15 Jun 2006 | | Journal: | Journal of ELECTRONIC MATERIALS, Vol. 35, No. 4, p 556 2006 | | Subject: | Materials Science | | 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 eF close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with eF 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. | | Source: | arXiv, cond-mat/0606417 | | Services: | Forum | Review | PDF | Favorites | |
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