p Doping in Expanded Phases of ZnO: An Ab Initio Study

D. Hapiuk (1) , Miguel A. L. Marques (1) , P. Melinon (1) , Jose A. Flores-Livas (1) , Silvana Botti (1, 2) , Bruno Masenelli (3)

1 LPMCN - Laboratoire de Physique de la Matière Condensée et Nanostructures
2 LSI - Laboratoire des Solides Irradiés
3 INL - S&N - INL - Spectroscopies et Nanomatériaux

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.

Domains: Engineering Sciences [physics]

D. Hapiuk, Miguel A. L. Marques, P. Melinon, Jose A. Flores-Livas, Silvana Botti, et al.. p Doping in Expanded Phases of ZnO: An Ab Initio Study. Physical Review Letters, 2012, 108 (11), pp.NA. ⟨10.1103/PhysRevLett.108.115903⟩. ⟨hal-00739052⟩