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采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了本征ZnO和Al掺杂ZnO的能带结构和介电常数,又采用固相反应法在600℃保温1.5h分解得到ZnO和Al掺杂ZnO粉体.X射线衍射(XRD)对所得粉体的结构进行表征,X射线光电子谱(XPS)对掺入的Al的形态进行分析,矢量网络分析仪在8.2—12.4GHz测试样品的微波介电性能.结果表明,Al掺杂后ZnO的晶胞体积基本不变,费米能级进入导带.实验所得粉体均具有ZnO的纤锌矿结构,Al是以替位杂质的形式进入ZnO晶格.实验与计算结果相比,都表现出Al掺杂后ZnO的介电函数比未掺杂时增大的趋势.
The first-principle plane-wave ultra-soft pseudopotential method based on density functional theory was used to calculate the energy band structure and dielectric constant of intrinsic ZnO and Al-doped ZnO. The solid-state reaction method was used to decompose ZnO at 600 ℃ for 1.5h ZnO and Al-doped ZnO powders were obtained.The structure of the obtained powders was characterized by X-ray diffraction (XRD), the morphology of the doped Al was analyzed by X-ray photoelectron spectroscopy (XPS) GHz microwave irradiation.The results show that the unit cell volume of ZnO does not change and the Fermi level enters the conduction band.The experimental results show that all the powders have the wurtzite structure of ZnO, Bit impurity into the ZnO lattice.The experiment shows that the dielectric function of ZnO increases more than that of undoped ZnO when compared with the calculated results.