Nanocrystalline CdS semiconductor was synthesized by electrodeposition technique, and characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscope (SEM), and FTIR spectroscopic methods. XRD analysis result showed that it is a hexagonal crystal structure. SEM micrographs showed that the CdS nanocrystal is homogeneously distributed on the surface. The roughness of the CdS thin films was measured by AFM. The presence of band in the FTIR spectrum at 558 cm⁻¹ corresponds to the stretching of CdS. CdS nanocrystals were modeled separately and calculated in the Gaussian program. Structural, spectroscopic, and nonlinear optical (NLO) properties were investigated using the DFT/Lanl2dz and semi-empirical/pm6 level. Besides, by making energy calculations, Homo, Lumo, band gap, and total state density (TDOS) were calculated. The experimental band gap was measured at 2.40 eV, while this calculated for hexagonal and cubic structure as 2.21 and 2.01 eV with semiemprical/pm6 model, 2.44 and 2.25 eV with DFT/lanl2dz level.These results support that CdS nanostructures are crystallized in hexagonal structure. With this study, the obtaining of nano structured CdS films by electrodeposition method, their structural, optical and surface properties were experimentally examined, supported by theoretical calculations, and additionally NLO properties were investigated. It has been determined that the nanocrystals obtained are suitable material for optoelectronic applications.

采用电沉积技术合成了纳米晶CdS半导体，并通过X射线衍射(XRD)、拉曼光谱、扫描电子显微镜(SEM)和FTIR光谱方法进行了表征。XRD分析结果表明其为六方晶体结构。SEM 显微照片显示 CdS 纳米晶体均匀分布在表面。CdS薄膜的粗糙度通过AFM测量。FTIR 光谱中 558 cm ^-1处的谱带对应于 CdS 的拉伸。CdS 纳米晶体单独建模并在高斯程序中计算。使用 DFT/Lanl2dz 和半经验/pm6 水平研究了结构、光谱和非线性光学 (NLO) 特性。此外，通过进行能量计算，计算了 Homo、Lumo、带隙和总态密度（TDOS）。实验带隙测量为 2.40 eV，而这对于六方和立方结构计算为 2.21 和 2.01 eV，使用半经验/pm6 模型，2.44 和 2.25 eV，使用 DFT/lanl2dz 水平。这些结果支持 CdS 纳米结构结晶为六边形结构. 通过这项研究，通过电沉积方法获得纳米结构的 CdS 薄膜，对其结构、光学和表面特性进行了实验研究，并得到了理论计算的支持，此外还研究了 NLO 特性。已确定所获得的纳米晶体是适用于光电应用的材料。