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Valence-Band Offset at the Zn-P Interface Between ZnSe and III-V Wide Gap Semiconductor Alloys: A First-Principles Investigation

Published online by Cambridge University Press:  10 February 2011

F. Bernardini  and
R. M. Nieminen
F. Bernardini
Affiliation:
Laboratory of Physics, Helsinki University of Technology, FIN-02150 Espoo, Finland
R. M. Nieminen
Affiliation:
Laboratory of Physics, Helsinki University of Technology, FIN-02150 Espoo, Finland
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Abstract

We present a first-principles calculation of the valence-band offset at the (001) interface between ZnSe and III-V lattice-matched alloys based on Al, Ca, In, P elements, namely Al0.5In0. 5P and Ga0.1n0.5P. Among the different possible interface geometries we have focused on the P-terminated alloy in contact with the Zn-terminated ZnSe crystal. The results of this study show the existence of a very low band offset at the abrupt interface, both for the ideal geometry and for the relaxed atomic positions. The investigation of the electronic interface band structure reveals the presence of a low-lying half-filled interface band related to the Zn-P bond.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 539
Copyright
Copyright © Materials Research Society 1996

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