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Title
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The role of the complex in the p-type conductivity in ZnO
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Author
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Abstract
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| 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. |
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Language
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Dutch
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Source (journal)
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Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
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Publication
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Cambridge
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The Royal Society of Chemistry
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2015
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ISSN
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1463-9076
[print]
1463-9084
[online]
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DOI
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10.1039/C4CP05894A
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Volume/pages
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17
:7
(2015)
, p. 5485-5489
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ISI
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000349616400080
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Pubmed ID
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25620352
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Full text (Publisher's DOI)
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Full text (open access)
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Full text (publisher's version - intranet only)
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