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Hydrogen, Acceptors, and H-Acceptor Complexes in GaN

Published online by Cambridge University Press:  21 February 2011

Andrea Bosin ,
Vincenzo Fiorentini  and
David Vanderbilt
Andrea Bosin
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Università di Cagliari, 1-09124 Cagliari, Italy
Vincenzo Fiorentini
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Università di Cagliari, 1-09124 Cagliari, Italy
David Vanderbilt
Affiliation:
Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA
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Abstract

We present ab-initio calculations on energetics and geometries of atomic hydrogen, of several candidate acceptors, and of H-acceptor complexes in wurtzite GaN For the H-Mg complex in Mg-doped GaN, we calculate the vibrational frequencies of H. Hydrogen is found to be a negative-U center. H-acceptor complex formation is always exothermic. Substitutional Be has a low formation energy and a shallow impurity level, which makes it a good candidate for p-doping in MBE growth. CN appears not to be shallow. Atomic hydrogen incorporation in undoped GaN is disfavored in an H2 atmosphere; it becomes favorable in p and n-type conditions in atomic H environments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 395: Symposium AAA – Gallium Nitride and Related Materials: The First International Symp , 1995 , 503
Copyright
Copyright © Materials Research Society 1996

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References

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