不同位置Mg掺杂ZnO电荷转移和光学性质的第一性原理研究

基于密度泛函理论计算了本征氧化锌、6.25%Mg以及同位、邻位、间位12.5%Mg原子掺杂氧化锌晶体的几何结构、原子轨道电子布居、静电势和电子结构特征;探究了Mg原子掺杂对氧化锌能带结构、态密度以及对应的光学性质和电学性质的影响。结果表明Mg掺杂会导致氧化锌晶体的晶格体积变大,载流子迁移率降低和吸收边蓝移;邻位双原子掺杂(ZnO+2Mg-ac、ZnO+2Mg-ad)可以显著降低氧化锌的光吸收系数和反射率,提升对太阳光的透过率;Mg掺杂氧化锌晶体适用于制作高质量光学透射膜。

First-Principles Study on Charge Transfer and Optical Properties of Mg Doped ZnO at Different Locations

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.