Doping process of p-type GaN nanowires: A first principle study

The process of p-type doping for GaN nanowires is investigated using calculations starting from first principles. The influence of different doping elements, sites, types, and concentrations is discussed. Results suggest that Mg is an optimal dopant when compared to Be and Zn due to its stronger stability, whereas Be atoms are more inclined to exist in the interspace of a nanowire. Interstitially-doped GaN nanowires show notable n-type conductivity, and thus, Be is not a suitable dopant, which is to be expected since systems with inner substitutional dopants are more favorable than those with surface substitutions. Both interstitial and substitutional doping affect the atomic structure near dopants and induce charge transfer between the dopants and adjacent atoms. By altering doping sites and concentrations, nanowire atomic structures remain nearly constant. Substitutional doping models show p-type conductivity, and Mg-doped nanowires with doping concentrations of 4% showing the strongest p-type conductivity. All doping configurations are direct bandgap semiconductors. This study is expected to direct the preparation of high-quality GaN nanowires.