First-principles techniques were used to investigate the interaction of H with N interstitials in wurtzite GaN. The calculations revealed that H could either compensate an interstitial by donating an electron to an interstitial acceptor level, or passivate the interstitial by forming a H–interstitial complex. Nitrogen interstitials could bind up to three H atoms and H removal energies were computed as a function of the number of H atoms. Removal energies were found to depend strongly upon the Fermi level, and H-interstitial complexes were predicted to be unstable in n-type GaN. Frequencies were computed for H vibrations and compared with previously reported infrared absorption measurements on H-implanted GaN.

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