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Electronic and optical properties of Mg x Zn 1 x O and Cd x Zn 1 x O from ab initio calculations

Isostructural and heterostructural pseudobinary Mg x Zn1 xO and CdxZn1 xO alloys are studied by combining the wurtzite and the rocksalt polymorphs within a cluster expansion. The computationally demanding calculation of the quasiparticle electronic structure has been achieved for all cluster cells of the expansion using the recently developed HSE03+G0W0 scheme. These results are used to compute the configurational averages for the fundamental band gaps and the densities of states. A strongly nonlinear behavior of the band gaps is observed and it is quantified by means of the corresponding bowing parameters for both material systems. In order to calculate the macroscopic dielectric functions, including excitonic and local- field effects for iso- and heterostructural Mg x Zn1 xO alloys as well as wurtzite (wz) CdxZn1 xO, the Bethe-Salpeter equation has been solved for each of the corresponding clusters. The respective configurational averages indicate that the composition-dependent variation in the exciton peaks allows conclusions on the alloy composition and preparation conditions.