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Atomic Hydrogen in GaN

Published online by Cambridge University Press:  26 February 2011

Jürg Neugebauer and
Chris G. Van de Walle
Jürg Neugebauer
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
Chris G. Van de Walle
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
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Abstract

Based on extensive first-principles total-energy calculations we study the electronic structure, atomic geometry and energetics of atomic hydrogen in cubic GaN. All charge states of hydrogen (H+, H0, H-) are examined. For H- the gallium tetrahedral interstitial site is energetically most stable. All other sites are much higher in energy, indicating a high diffusion barrier for H- in GaN. H+ favors positions on a sphere with a radius of ≈ 1 Å and a nitrogen atom in the center. Among these positions the nitrogen antibonding site is energetically most stable. An unexpectedly large negative-U effect (U = —2.5eV) indicates that H0 is unstable.

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