Issue 7, 2015

The role of the VZn–NO–H complex in the p-type conductivity in ZnO

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 (∼1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZn–NO–H 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 VZn–NO–H 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 VZn–NO, 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 VZn–NO, leaving only two states empty higher in the band gap and making the VZn–NO–H complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZn–NO–H complex, but probably the formation of the VZn–NO complex during the annealing process.

Graphical abstract: The role of the VZn–NO–H complex in the p-type conductivity in ZnO

Article information

Article type
Paper
Submitted
16 Dec 2014
Accepted
17 Jan 2015
First published
20 Jan 2015

Phys. Chem. Chem. Phys., 2015,17, 5485-5489

Author version available

The role of the VZn–NO–H complex in the p-type conductivity in ZnO

M. N. Amini, R. Saniz, D. Lamoen and B. Partoens, Phys. Chem. Chem. Phys., 2015, 17, 5485 DOI: 10.1039/C4CP05894A

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