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Native Point Defect Densities and Dark Line Defects in ZnSe

Published online by Cambridge University Press:  10 February 2011

M. A. Berding ,
A. Sher  and
M. Van Schilfgaarde
M. A. Berding
Affiliation:
SRI International, Menlo Park, California 94025, marcy@plato.sri.com
A. Sher
Affiliation:
SRI International, Menlo Park, California 94025, marcy@plato.sri.com
M. Van Schilfgaarde
Affiliation:
SRI International, Menlo Park, California 94025, marcy@plato.sri.com
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Abstract

Native point defect densities (including vacancies, antisites and interstitials) in ZnSe are calculated using a quasichemical formalism, including both vibrational and electronic contributions to the defect free energy. The electronic contribution to the defect formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital (FP-LMTO) method and the local-density approximation (LDA). Gradient corrections are included so that absolute reference to zinc atoms in the vapor phase can be made. We find that the Frenkel defect formation energy is ∼0.3 eV lower at a stacking fault than in the bulk lattice. Nonradiative-recombination-induced Frenkel defect generation at stacking faults is proposed as a mechanism responsible for the limited device lifetimes.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 503
Copyright
Copyright © Materials Research Society 1996

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