Based on density functional theory, the geometric structure, atomic orbital electron population, electrostatic potential and electronic structure properties of intrinsic zinc oxide, 6.25% Mg, and 12.5% Mg atom-doped zinc oxide crystals at the isotopic, ortho and meta positions were calculated. The effects of Mg atom doping on the energy band structure, density of states and corresponding optical and electrical properties of zinc oxide were explored. The results show that Mg doping will cause the crystal lattice volume of zinc oxide crystals to become larger, the carrier mobility decreases and the absorption edge blue shifts; the adjacent diatomic doping (ZnO+2Mg-ac, ZnO+2Mg-ad) can significantly reduce the light absorption coefficient and reflectivity of zinc oxide, and increase the transmittance to sunlight; Mg-doped zinc oxide crystals are suitable for making high-quality optical transmission films.