p doping in expanded phases of ZnO: an ab initio study.

Universite´ de Lyon, F-69000 Lyon, France and Institut des Nanotechnologies de Lyon, UMR 5270 CNRS, INSA Lyon,7 avenue Jean Capelle, 69621 Villeurbanne Cedex, France(Received 28 June 2011; revised manuscript received 21 November 2011; published 16 March 2012)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-typedoping is possible for elements of the V, VI, and VII columns of the periodic table. However, somedopants tend to form dimers, thus impairing the stability of this kind of doping. This difference ofbehavior is discussed, and two criteria are proposed to ensure stable p doping.