Abstract In this study, pure and Al doped CuO nanoparticles (NPs) has been synthesized using the solution combustion technique. The effect of the Al dopant on the structural, surface morphological, optical and electronic properties of the CuO NPs was studied. The crystalline structure of the NPs has been studied by X-ray diffraction (XRD) analysis. XRD studies indicate that the NPs produced are highly crystalline with tenorite phase. Al doping was found to modify the bond length, and lattice strain of the CuO NPs. The surface morphology of the NPs showed formation of spherical particles for lower Al doping while at higher doping concentration agglomeration of NPs occurs and the particle size changes. A reduction in the optical band gap of the NPs was observed due to Al doping and such a red shift in the band gap can be attributed to incorporation of the Al3+ ion doping effect. First principles calculations based on density functional theory (DFT) implemented in the VASP code was applied to study the electronic properties of pure and Al-doped CuO. The DFT study reveals that an impurity level is created within the energy gap of the NPs due to Al doping resulting in a reduction in the band gap, consistent with the experimental results.

中文翻译：

---

Al掺杂对溶液燃烧法制备的CuO纳米粒子结构和光学性能的影响：实验和DFT研究

摘要 在这项研究中，使用溶液燃烧技术合成了纯的和 Al 掺杂的 CuO 纳米粒子 (NPs)。研究了 Al 掺杂剂对 CuO NPs 的结构、表面形态、光学和电子特性的影响。已通过 X 射线衍射 (XRD) 分析研究了 NPs 的晶体结构。XRD 研究表明，所生产的 NPs 具有高结晶度，并具有 Tenorite 相。发现 Al 掺杂可以改变 CuO NPs 的键长和晶格应变。NPs 的表面形貌表明，Al 掺杂较低时会形成球形颗粒，而在较高掺杂浓度下，NPs 会发生团聚，并且颗粒尺寸发生变化。由于 Al 掺杂，观察到 NP 的光学带隙减小，带隙中的这种红移可归因于 Al3+ 离子掺杂效应的掺入。基于在 VASP 代码中实现的密度泛函理论 (DFT) 的第一性原理计算被应用于研究纯和 Al 掺杂 CuO 的电子特性。DFT 研究表明，由于 Al 掺杂导致带隙减小，在 NP 的能隙内产生了杂质能级，这与实验结果一致。