Publication
Title
The role of the $V_{Zn}-N_{O}-H$ complex in the p-type conductivity in ZnO
Author
Abstract
 Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.
Language
Dutch
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Publication
Cambridge : 2015
ISSN
1463-9076 [print]
1463-9084 [online]
Volume/pages
17:7(2015), p. 5485-5489
ISI
000349616400080
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UAntwerpen
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