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Stoichiometry and Structure of Polar Group-III Nitride Semiconductor Surfaces

Published online by Cambridge University Press:  10 February 2011

J. Fritsch ,
O. F. Sankey ,
K. E. Schmidt  and
J. B. Page
J. Fritsch
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287–1504
O. F. Sankey
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287–1504
K. E. Schmidt
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287–1504
J. B. Page
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287–1504
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Abstract

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 A1N. 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 NH2 and H on different surface structures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 67
Copyright
Copyright © Materials Research Society 1998

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References

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