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Electronic Structure of Native Point Defects in Zngep2

Published online by Cambridge University Press:  01 February 2011

Xiaoshu Jiang ,
M. S. Miao  and
Walter R. L. Lambrecht
Xiaoshu Jiang
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106–7079
M. S. Miao
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106–7079
Walter R. L. Lambrecht
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106–7079
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Abstract

First-principles calculations are presented for various native point defects in ZnGeP2 us-ing a full-potential linearized muffin-tin orbital method in the local density approximation to density functional theory. Under Zn-poor conditions, the lowest Gibbs energy defects are found to be the Gezn antisite and Vzn. The Vae is found to have high energy of formation under any chemical potential conditions and is unstable towards formation of a Vzn and ZnGe pair. It is shown that the V−Zn cannot account for the ALI EPR spectrum commonly associated with this vacancy and an alternative model consisting of a Vzn – GeZn – Vzn is tentatively proposed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 799: Symposium Z – Progress in Compound Semiconductor Materials III - Electronic and Optoelectronic Applications , 2003 , Z5.3
Copyright
Copyright © Materials Research Society 2004

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References

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