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Simulation of Vacancy Pairs in GaN Using Tight-Binding Molecular Dynamics

Published online by Cambridge University Press:  10 February 2011

Derrick E. Boucher ,
Zoltán A. Gál ,
Gary G. DeLeo  and
W. Beall Fowler
Derrick E. Boucher
Affiliation:
Dept. of Chemistry and Physics, King's College, Wilkes-Barre PA
Zoltán A. Gál
Affiliation:
Dept. of Chemistry and Physics, King's College, Wilkes-Barre PA
Gary G. DeLeo
Affiliation:
Dept. of Physics, Lehigh University, Bethlehem PA
W. Beall Fowler
Affiliation:
Dept. of Physics, Lehigh University, Bethlehem PA
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Abstract

The electronic structure, geometry and energetics of Ga vacancy pairs and N vacancy pairs in both wurtzite and zincblende GaN are investigated via molecular dynamics (MD) simulations using an empirical tight-binding (TB) model with total energy capabilities and supercells containing up to 216 atoms. Our calculations suggest that, by pairing, N vacancies, which in isolation act as shallow donors, can lower their collective formation energy by about 5 eV. In doing so, however, these N vacancies lose their shallow-donor character as the lattice relaxes in response to this aggregation. Contrasting with the N vacancies, the Ga vacancies are found to retain their isolated shallow acceptor behavior and do not gain significant energy upon aggregation. The possible implications for larger aggregate defects are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 482 , 1997 , 941
Copyright
Copyright © Materials Research Society 1998

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