The impact of Mg content on the structural, electrical and optical properties of MgZnO alloys: A first principles study

• A particular Mg concentration is found to exist at around 0.375, equals to which the corresponding MgZnO alloy has the minimum width of the top valence band.
• It's also found that the energy response range of the optical spectrums decreases with the increase of Mg concentration.
• There are different energy shifts of the peaks in the optical spectrums, which are explained by the variations of the DOS in details.

The structural, electronic and optical properties of wurtzite MgZnO with Mg concentration ranging from 0 to 0.5 are studied using the first principle calculations. It's found that the lattice constants c and specific volume V of the MgZnO alloys decrease and their band gap widens as Mg concentration increases, which are in agreement with our experimental results. A particular Mg concentration is found to exist at around 0.375, equals to which the corresponding MgZnO alloy has the minimum width of the top valence band. This indicates that Mg concentration may be used to tune the electronic properties of MgZnO alloy. Meanwhile, it's also found that the energy response range of the optical spectrums decreases with the increase of Mg concentration. There are different energy shifts toward high energy (blue shift) of the peaks in the optical spectrums with the increase of Mg concentration, which are explained by the variations of the density of states in details. So the electronic and optical properties of MgZnO may be tuned through Mg concentration, and our research results may provide meaningful references to the development and design of photoelectric devices.