Abstract:The structural, electronic and optical properties of rocksalt Mg1−xZnxO and wurtzite Zn1−xMgxO with the concentration of Zn and Mg varying from 0.125 to 0.875 were investigated using density functional theory (DFT), DFT+U, linear response theory and the Bethe–Salpeter equation. According to the experimental band gap for varied concentrations of magnesium and zinc, modeling the supercell was utilized for the varied concentrations of Mg/Zn/O compounds in order to not only avoid constructing the complicated inter… Show more
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