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Cubic ZnxMg1-xO have been proposed as wide bandgap semiconductors for short wavelength optoelectronic applications operating in the deep UV region. By combing MBE growth and HRTEM we were able to determine conditions in which ZnO and ZnxMg1-xO alloys in the rocksalt phase can be grown on MgO substrates. It was found that the maximum ZnxMg1-xO layer thickness strongly depends on Zn concentration, decreasing with x, which reflects the alloy phase instability.
The band structures of rocksalt ZnxMg1-xO alloys were calculated in a supercell geometry by density functional theory in the Local Density Approximation (LDA). The atomic coordinates were determined using pseudopotentials implemented in the VASP Simulation Package. Then, the band structures were obtained by a Linear-Muffin-Tin-Orbital method in a full-potential version with a semi-empirical correction (LDA+C) for the band gaps.
As MgO in the rocksalt structure has a direct band gap and ZnO has an indirect one, we expected transition: direct to the indirect gap for a certain content, x, of Zn.
However, it is shown, that the ZnxMg1-xO band gaps depend strongly on the local arrangement of atoms in a 64 atoms supercell. For each concentration of Zn we obtained a set of the band gap values depending on the arrangement of atoms. Instead of two crossing lines illustrating the dependence of the direct and indirect gaps on composition, we got two crossing bands. The crossing of the two bands covers composition from 10% of Zn up to almost 70% of Zn. The results are compared with the experimental data.
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