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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/25059

Title: A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc
Authors: Momot, Aleksandr
Amini, Mozhgan
Reekmans, Gunter
Lamoen, Dirk
Partoens, Bart
Slocombe, Daniel
Elen, Ken
Adriaensens, Peter J.
Hardy, An
Van Bael, Marlies K.
Issue Date: 2017
Citation: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017(19), p. 27866-27877
Abstract: A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from AlZn and possibly also form Zn clusters, leading to the observed increased conductivity.
Notes: Hardy, A (reprint author), UHasselt Hasselt Univ, Inst Mat Res IMO IMOMEC, Inorgan & Phys Chem, Agoralaan, B-3590 Diepenbeek, Belgium. an.hardy@uhasselt.be
URI: http://hdl.handle.net/1942/25059
DOI: 10.1039/c7cp02936e
ISI #: 000413290500073
ISSN: 1463-9076
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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