Title
The role of the <tex>$V_{Zn}-N_{O}-H$</tex> complex in the p-type conductivity in ZnO The role of the <tex>$V_{Zn}-N_{O}-H$</tex> complex in the p-type conductivity in ZnO
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens
Volume/pages
17(2015) :7 , p. 5485-5489
ISSN
1463-9076
ISI
000349616400080
Carrier
E
Target language
Dutch (dut)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/irua/4ffacf/3e1df09d.pdf
Full text (open access)
https://repository.uantwerpen.be/docman/irua/fb2f3f/9454.pdf
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