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p-doping in expanded phase of ZnO: An ab initio study

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  • p-doping in expanded phase of ZnO: An ab initio study
Author
D. Hapiuk
M Marques
P. Melinon
J. Flores-Livas
Silvana Botti
B. Masenelli
Keywords
paper
Abstract

The issue of p doping in nanostructured cagelike ZnO is investigated by state-of-the-art calculations. Our study is focused on one prototypical structure, namely, sodalite, for which we show that p-type doping is possible for elements of the V, VI, and VII columns of the periodic table. However, some dopants tend to form dimers, thus impairing the stability of this kind of doping. This difference of behavior is discussed, and two criteria are proposed to ensure stable p doping.

Year of Publication
2012
Journal
Phys. Rev. Lett.
Volume
108, 115903
URL
http://link.aps.org/doi/10.1103/PhysRevLett.108.115903
DOI
10.1103/PhysRevLett.108.115903
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