Abstract

Using first-principles methods, we investigate the effects of monatomic hydrogen in InN. We find that hydrogen can occupy interstitial and substitutional sites. Interstitial hydrogen is stable in the bond-center configuration and acts exclusively as a shallow donor, with a H–N stretching vibration at 3050cm−1. Hydrogen can also substitute for nitrogen in InN, bonding equally to the four In nearest neighbors in a multicenter-bond configuration. Substitutional hydrogen has low formation energy and, counterintuitively, is a double donor. Our results suggest that monatomic hydrogen is a plausible cause of the unintentional n-type conductivity that is often observed in as-grown InN.

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