Abstract We synthesized pure Zn(IO3)2 structures employing a chemical method and characterized them using the electron microscopy to understand the effect of acidity on particle size. The average particle size of Zn(IO3)2 sample was measured to be 46 nm. We analyzed the results of X-ray diffraction characterization, scanning electron microscopy (SEM), UV–vis absorbance and FTIR spectra. Structural, mechanical, electronic, and related linear optical properties of monoclinic Zn(IO3)2 have been explored using density functional theory (DFT) methodology based on pseudo-potential plane wave method approach. The electronic structure shows that Zn(IO3)2 has an indirect band gap of 2.59 eV. This value is underestimated, due to DFT shortcoming, compared to the experimental optical band gap that was extracted from the absorbance curve and evaluated at 3.53 eV. The dielectric functions and associated optical responses spectra were calculated. The present zinc iodate could be considered as a promising material for optoelectronics and nonlinear optics applications.

中文翻译：

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碘酸浓度对碘酸锌制备的影响：Zn(IO3)2 的实验表征及其从密度泛函理论的物理性质

摘要 我们采用化学方法合成了纯 Zn(IO3)2 结构，并使用电子显微镜对其进行表征，以了解酸度对粒径的影响。Zn(IO3)2 样品的平均粒径经测量为 46 nm。我们分析了 X 射线衍射表征、扫描电子显微镜 (SEM)、UV-vis 吸光度和 FTIR 光谱的结果。已经使用基于赝势平面波方法的密度泛函理论 (DFT) 方法探索了单斜晶 Zn(IO3)2 的结构、机械、电子和相关线性光学特性。电子结构表明，Zn(IO3)2 的间接带隙为 2.59 eV。由于 DFT 的缺点，与从吸光度曲线中提取并在 3 处评估的实验光学带隙相比，该值被低估了。53 电子伏特。计算介电函数和相关的光学响应谱。目前的碘酸锌可以被认为是一种有前途的光电子和非线性光学应用材料。