Stoichiometry and structure of polar group-III nitride semiconductor surfaces

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We use a local-orbital formalism based on density-functional theory to investigate the stoichiometry and structure of the cation- and anion-terminated (0001) surfaces of wurtzite-phase GaN and AlN. We compare the total energies computed for various p(2×2) reconstructions. First-layer atom deficient structures such as vacancies are found to be the most stable configurations for the anion- and cation-terminated surfaces. For metal rich growth conditions our calculations favor the adsorption of metal atoms. Surface chemical reactions relevant for the growth of thin nitride films, such as the adsorption of hydrogen and nitrogen from decomposed ammonia, are discussed. We determine the total energy differences for the co-adsorption of NH 2 and H on different surface structures.

Original languageEnglish (US)
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsS.R. Phillpot, P.D. Bristowe, D.G. Stroud, J.R. Smith
Number of pages12
StatePublished - 1997
EventProceedings of the 1997 MRS Fall Meeting - Boston, MA, USA
Duration: Dec 1 1997Dec 4 1997


OtherProceedings of the 1997 MRS Fall Meeting
CityBoston, MA, USA

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials


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