Open AccessAuthor(s) -
Dimitri Hapiuk,
Miguel A. L. Marques,
P. Méli,
José A. FloresLivas,
Silvana Botti,
Bruno Masenelli
Publication year - 2012
Publication title -
physical review letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.688
H-Index - 673
eISSN - 1079-7114
pISSN - 0031-9007
DOI - 10.1103/physrevlett.108.115903
Subject(s) - doping , dopant , ab initio , sodalite , materials science , stability (learning theory) , condensed matter physics , physics , machine learning , computer science , quantum mechanics , chemistry , organic chemistry , zeolite , catalysis
International audienceThe 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
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