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Theoretical Studies of ZnO and Related MgxZn1-xO Alloy Band Structures

Published online by Cambridge University Press:  15 February 2011

Walter R. L. Lambrecht ,
Sukit Limpijumnong  and
B. Segall
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Sukit Limpijumnong
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
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Abstract

First principles calculations are carried out for ZnO, MgO and ZnMgO2 in various crystal structures. The nature of the valence band ordering in ZnO is shown to depend strongly on the Zn3d band position. MgO in the wurtzitic form is found to gave an unusual 5-fold coordiated structure. The band gap dependence in the alloy system is found to be in fair agreement with experimental data and the band-offset is predicted to be type I.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 537: Symposium G – GaN and Related Alloys , 1998 , G6.8
Copyright
Copyright © Materials Research Society 1999

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