Interplay of hydrogen treatment and nitrogen doping in ZnO nanoparticles: a first-principles study
Johann Gutjahr1, Sung Sakong, Peter Kratzer
1Fakultät für Physik and Center for Nanointegration (CENIDE), Universität Duisburg-Essen, Lotharstraße 1, D-47057 Duisburg, Germany.
Abstract:
With the help of density functional calculations using the HSE and PBE functionals, it is shown that incorporation of nitrogen into ZnO nanoparticles is energetically less costly compared to ZnO bulk, due to charge transfer between Zn dangling bonds and the NO impurity. Neutral NO results after full passivation of the doped nanoparticles by a treatment with atomic hydrogen. A nanocomposite made from such ZnO particles could show thermally activated p-type hopping conductivity.
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