An ab initio Study of a Model of Single Wall GaN Nanotubes with Oxygen and Zinc as Impurities: Structural and Electronic Properties

We report a comprehensive theoretical study of structural and electronic properties of substitutional oxygen and zinc contaminations in a model of single wall GaN nanotubes by means of ab initio supercell calculations. Our investigation yields many interesting results. The following ones deserve to be developed. Oxygen forms a shallow donor in the single wall GaN nanotubes as in bulk GaN polytypes. Its ionization energy is deeper than its counterpart in the bulk wurtzite GaN, so it can be a suitable n-type dopant in high temperature applications. Zinc is a relatively shallow acceptor at gallium site. It behaves as charge carrier trap at nitrogen site. The site preference of zinc impurity depends on the stoichiometry. Zinc at gallium site has small ionization energy, thus it would be an efficient p-dopant in GaN nanotubes unlike in bulk GaN polytypes.