Interplay of hydrogen treatment and nitrogen doping in ZnO nanoparticles: a first-principles study

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 N O impurity. Neutral N O 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.

Johann Gutjahr, Sung Sakong and Peter Kratzer

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