Hydrogen could be incorporated into the lattice in several ways, and could also be bound by vacancies that could be studied using positron annihilation techniques. Oxygen and zinc vacancies in ZnO were examined theoretically here, with hydrogen atoms within. Several computational approaches were used to determine the defect geometries and related positron characteristics. Positron-induced forces were also taken into account. Calculated positron lifetimes were compared with those observed in experiments, and gave an indication of the presence of zinc vacancy-hydrogen complexes in ZnO materials.

Vacancy-Hydrogen Complexes in ZnO. Kuriplach, J., Brauer, G., Melikhova, O., Čížek, J., Prochàzka, I., Anwand, W., Skorupa, W.: Materials Science Forum, 2009, 607, 117-21