采用水热法和热处理技术制备了不同掺杂比例的Zn1-xCuxAl2O4(x=0,0.05,0.10,0.15,0.20)纳米颗粒, 通过X射线衍射(XRD)、场发射透射电子显微镜(FETEM)、傅里叶红外光谱(FT-IR)、X射线光电子能谱(XPS)、光致发光光谱(PL)和紫外可见光谱(UV-Vis)对样品的晶体结构、形貌、元素分布、结合能和光学性能进行表征, 并通过第一性原理计算得到了ZnAl2O4结构中存在的各种缺陷的能带结构。实验结果表明本方法制备的Zn1-xCuxAl2O4纳米颗粒为尖晶石结构, XPS能谱说明Zn0.9Cu0.10Al2O4样品中Cu2+全部占据了四面体位置, PL光谱显示Cu2+掺杂的样品出现了猝灭现象, 紫外光谱表明Cu2+掺杂后样品出现了新的吸收峰。并结合第一性原理计算对样品的光学性质给出了合理解释。

Zn1-xCuxAl2O4 (x=0, 0.05, 0.10, 0.15, 0.20) nanoparticles with different doping ratios were synthesized by hydrothermal method and heat treatment technology. The crystal structure, morphology, element distribution, binding energy and optical property of the samples were characterized by X-ray diffraction(XRD), field emission transmission electron microscopy(FETEM), Fourier infrared spectrum(FT-IR), X-ray photoelectron spectroscopy(XPS), photoluminescence(PL) and UV-Vis spectroscopy(UV-Vis), and the energy band structure of various defects in ZnAl2O4 structure was calculated by means of the first-principle calculations. The experimental results show that Zn1-xCuxAl2O4 nanoparticles prepared by this method possess spinel structure. The XPS spectra demonstrate that the doped Cu2+ all occupy the tetrahedral sites for Zn0.9Cu0.10Al2O4 samples, the PL spectra show luminescence quenching occurs for Cu2+ doped samples, the UV-Vis result shows the new absorption peak appeared after Cu2+ doped, and the optical properties of the sample are explained by the first principle calculations.