Iron-doped nano CdS was prepared in air and underflow of nitrogen applying the thermolysis technique. The impact of air and nitrogen atmosphere on the crystallinity and the different structure parameters of the obtained samples was investigated using X-ray diffraction measurements and applying Rietveld method. Analysis revealed the presence of two phases for CdS; hexagonal wurtzite and cubic zincblende with phase percentages greatly affected with preparation conditions; sample obtained under N₂ is almost pure hexagonal (97%). The particle morphology was investigated by FE-SEM, and the associated EDS spectra manifested elements percentages in accordance with those intended for preparation. The optical bandgap was greatly affected; compared with samples formed in air, it reduced upon doping with Fe as well as upon preparation under N₂, it decreased from 2.58 eV for pristine CdS to 1.99 eV for Fe-doped CdS under N₂. The photoluminescence (PL) intensity was also affected by the condition of preparation and iron doping. Pure and Fe-doped CdS samples emitted violet and blue colors. Density function theory (DFT) calculations were performed to explain the reason for the reduction of the optical bandgap upon doping CdS with Fe. The comparison between different electronic characteristics of pure and Fe-doped CdS samples was explored also by DFT calculation.

采用热解技术，在空气中和氮的底流下制备了铁掺杂的纳米CdS。使用X射线衍射测量和应用Rietveld方法研究了空气和氮气气氛对获得的样品的结晶度和不同结构参数的影响。分析表明，CdS存在两个阶段。六方纤锌矿和立方闪锌矿，其相百分比受制备条件的影响很大；N ₂下获得的样品几乎是纯六角形（97％）。通过FE-SEM研究了颗粒形态，并且相关的EDS光谱显示出与准备制备的那些一致的元素百分比。光学带隙受到很大影响；与在空气中形成的样品相比，它在掺杂Fe以及在N ₂下制备时降低，从原始CdS的2.58 eV降低到在N ₂下的Fe掺杂CdS的1.99 eV。。制备条件和铁掺杂也影响光致发光（PL）强度。纯和铁掺杂的CdS样品发出紫色和蓝色。进行了密度泛函理论（DFT）计算，以解释用Fe掺杂CdS时光学带隙减小的原因。还通过DFT计算探索了纯Cd和掺Fe CdS样品的不同电子特性之间的比较。