Loading…
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...
Saved in:
Published in: | Journal of electronic materials 2006-04, Vol.35 (4), p.556-561 |
---|---|
Main Authors: | , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
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 |