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Localized electronic states of oxygen impurities in II-VI compounds.

Malgorzata Wierzbowska 1Maria Peressi 1Stefano De Gironcoli 2

1. Università di Trieste, Trieste, Italy
2. Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Beirut, Trieste 43-100, Italy

Abstract

With the aim of tailoring the properties of efficient interband solar cells we
investigate localized impurity states in different II-VI wide gap semiconductors.
As the host material we chose binary, ternary and quaternary compounds of the
family (Zn,Cd)(Se,Te). The impurity band is formed by isoelectronic oxygen states replacing VI-group atom. For technological applications the impurity band should be positioned within the fundamental band gap. We investigate the role of the local environment around the impurity by changing the composition of the oxygen neighboring shells. The atomic scale effects of the electronic structure and in particular the localization are studied with the ab initio pseudopotential approach and the Wannier function analysis [1,2].
[1] www.pwscf.org
[2] www.wannier.org

 

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Related papers

Presentation: Poster at E-MRS Fall Meeting 2006, Symposium F, by Malgorzata Wierzbowska
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-15 17:26
Revised:   2009-06-07 00:44