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Modeling of Chlorine Related Defects and Complexes in ZnMgSe

Published online by Cambridge University Press:  21 March 2011

Yaxiang Yang ,
Leonid Muratov ,
Bernard R. Cooper ,
Thomas H. Myers  and
John M. Wills
Yaxiang Yang
Affiliation:
Department of Physics, West Virginia University Morgantown, WV 26506, U. S. A.
Leonid Muratov
Affiliation:
Department of Physics, West Virginia University Morgantown, WV 26506, U. S. A.
Bernard R. Cooper
Affiliation:
Department of Physics, West Virginia University Morgantown, WV 26506, U. S. A.
Thomas H. Myers
Affiliation:
Department of Physics, West Virginia University Morgantown, WV 26506, U. S. A.
John M. Wills
Affiliation:
Theory Division, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

We have used the ab-initio full potential LMTO method to model native defects and chlorine-impurity-related defects in ZnSe and ZnxMg1−xSe. Our results show that there is a strong tendency for formation of a defect complex between a chlorine impurity at the Se site and a vacancy at the neighboring Zn site. The formation energies of this complex and other chlorine related defects decrease in the presence of magnesium. However, the maximum achievable electron concentration in the presence of magnesium is lower because of the increase in the band gap.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA4.26
Copyright
Copyright © Materials Research Society 2001

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References

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