Theoretical studies of ZnS1-xOx alloy band structures

Habib Rozale 2Lilia Beldi 2Bachir Bouhafs 1,2Pierre Ruterana 3

1. Abdus-Salam International Center for Theoretical Physics (ICTP), strada costiera, 11, Trieste 34014, Italy
2. Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
3. SIFCOM, UMR6176, CNRS-ENSICAEN, 6 Bld Maréchal Juin, Caen 14050, France

Abstract

We report the structural and electronic properties of ordered ZnS1-xOx alloys calculated in various structures (CuAu-I, Cu3Au, Luzonite and Famatinite) using a first-principles total-energy calculations based on the hybrid full-potential augmented plane-wave plus local orbitals (APW+lo) method. We have used the local-density approximation (LDA) for the exchange and correlation potential. The calculated gaps range from 0.97 for O-rich to 1.55 eV for S-rich ZnS1-xOx systems. We predict that ordering affects significantly the electronic band structures. The alloys in the CuAu-I structure are found to have direct smaller band gap of 0.49 eV. The origin of the reduction in the band gaps is discussed, as well as the effects of increasing Oxygen in ZnS1-xOx alloys. These alloys whose constituents are rather size mismatched, a strong reduction of the band gap is found. Beside the presence of lattice mismatch, the Zn 3d electrons effects are found to play an important role in the determination of the electronic structure. Their effect on the gap, and also on the k dispersion in the valence bands is significant. We have identified the microscopic origin of the main features in the band structures and found that not only ordering but also Zn 3d electrons effects are responsible of the reduction of the band gap in these alloy systems.

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

Submitted: 2006-05-15 14:56
Revised:   2009-06-07 00:44
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