PNNL

Abstract

Atomic configurations and formation energies of native defects in an unsaturated GaN nanowire grown along the [001] direction and with (100) lateral facets are studied using large-scale ab initio calculation. Cation and anion vacancies, antisites and interstitials in the neutral charge state are all considered. The nitrogen related defects are more stable than the gallium related defects under nitrogen-rich conditions. The configurations of these defects in the core region of the nanowire are same as those in the bulk GaN. The relaxation of vacancies is generally small, but the relaxation around antisite defects is large. The nitrogen interstitial relaxes into a split interstitial configuration. The configurations of the defects in the outermost free surface region are different than those in the core. A Ga atom on the outmost surface is replaced by a Ga interstital, and is ejected on to the surface to become an adsorbed atom. A gallium atom at the outermost surface can also be ejected out to become an adsorbed atom. Nitrogen interstitials form a split-interstitial configuration with one of the nearest-neighbor nitrogens. For a Ga vacancy at the edge of the side plane of the nanowire, nitrogen atom at a gallium site and nitrogen interstitial often induced the formation of N2 molecules with low formation energy, which agrees well with experiment findings [Nano Letters 9, 1844 (2009)].