Tunning the electronic structure and optical properties of ZnO doped with different concentrations of Mg atom: The first principles study

The effects of Mg atom doping on the energy band structure, density of states and corresponding optical and electrical properties of zinc oxide was explored. The results show that Mg doping will cause the crystal lattice volume of zinc oxide crystals to become larger. As the concentration of Mg atoms increases, its energy band gap becomes larger and larger, and its energy band structure is well adjusted, and the size is controllable. The doping of Mg element has a good control on the electrical and optical properties of ZnO. This indicates that Mg doped ZnO has a great influence on its electronic structure and optical properties, which provides a theoretical basis for further research on the effect of doping on the properties of ZnO.