Chemical reactions of ammonia with polar and non-polar nitride semiconductor surfaces

J. Fritsch, O. F. Sankey, Kevin Schmidt, J. B. Page

Research output: Contribution to journalConference articlepeer-review

17 Scopus citations


We present results from ab-initio local-orbital calculations performed to study the impact of ammonia on GaN. We focus on chemical reactions on the non-polar (101̄0) and (112̄0) surfaces as well as the dissociative adsorption of NH3 on GaN(0001̄), for which an energy barrier is obtained by computing the potential energy surface. For the adsorption of NH3 on GaN(0001̄), finite-temperature molecular-dynamics simulations show that the molecule splits into NH2 and H. The NH2 group binds to two of the three second-layer Ga atoms neighboring the vacancy, while the dissociating H binds to a first-layer nitrogen atom. This reaction lowers the total energy of the system by 2.05 eV. The energy barrier estimated for dissociative adsorption of NH2 and H on the vacancy p(2×2) reconstruction of the GaN(0001̄) surface is 0.5 eV.

Original languageEnglish (US)
Pages (from-to)298-303
Number of pages6
JournalSurface Science
StatePublished - Jun 1 1999
EventProceedings of the 1998 9th International Conference on Vibrations at Surfaces (VAS9) - Kanagawa-ken, Jpn
Duration: Oct 12 1998Oct 16 1998

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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