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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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
Subjects:
APPROXIMATIONS
CHARGE STATES
Charge transfer
Conduction bands
CONFIGURATION
Configurations
Density
Electromagnetism
Electron spin
Electrons
GROUND STATES
IMPURITIES
MATERIALS SCIENCE
Semiconductors
SPIN
TRANSITION ELEMENTS
Transition metals
VALENCE
Valence band
Zinc oxide
Zinc oxides
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cited_by cdi_FETCH-LOGICAL-c358t-a339a12d4f3e3d85e635bc66e3d6de9454715fc507d686bceecfa14314c218453
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container_end_page 561
container_issue 4
container_start_page 556
container_title Journal of electronic materials
container_volume 35
creator Petit, L
Schulthess, T C
Svane, A
Temmerman, W M
Szotek, Z
Janotti, A
description 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]
doi_str_mv 10.1007/s11664-006-0099-8
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subjects APPROXIMATIONS
CHARGE STATES
Charge transfer
Conduction bands
CONFIGURATION
Configurations
Density
Electromagnetism
Electron spin
Electrons
GROUND STATES
IMPURITIES
MATERIALS SCIENCE
Semiconductors
SPIN
TRANSITION ELEMENTS
Transition metals
VALENCE
Valence band
Zinc oxide
Zinc oxides
title Valency configuration of transition metal impurities in ZnO
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