First-principles techniques were used to investigate the interaction of H with N interstitials in wurtzite-phase material. The calculations revealed that H could compensate an interstitial by donating an electron to an interstitial acceptor level, or could passivate the interstitial by forming a H–interstitial complex. The N interstitials could bind up to three H atoms, and H removal energies were calculated as a function of the number of H atoms. The removal energies were found to depend strongly upon the Fermi level, and H-interstitial complexes were predicted to be unstable in n-type GaN.

Interaction of Hydrogen with Nitrogen Interstitials in Wurtzite GaN. A.F.Wright: Journal of Applied Physics, 2001, 90[12], 6526-32