Recently, there has been an increase in the use of antimony sulfide (Sb₂S₃) in Si-based tandem solar cells as a potential absorber material for top sub-cells. The choice of the material stems from the favoured properties such as appropriate bandgap, simple binary composition, nontoxic elements, and long-term stability. However, the physical properties and practical applicability of these materials depend largely on their synthesis conditions. In this work, we investigate the role of sulfurization on the structural, morphological, compositional, and optical properties of Sb₂S₃ thin films deposited on soda-lime glass via a thermal evaporation technique. Sulfurization was performed on the as-prepared thin films in a customized Chemical Vapor Deposition (CVD) chamber at five different temperatures. Analysis of the crystallinity of the film using the x-ray diffraction technique illustrates the transformation of the film from impure, poor crystalline phase to phase-pure, and highly crystalline orthorhombic structure due to sulfurization. Scanning electron microscopic investigations of the samples revealed better grains with nanorods on the surface at a temperature of 400 °C. For the samples investigated here, the energy values estimated via density functional theory (DFT) calculations agreed well with the experimental data obtained from UV-visible absorption spectral studies. Additionally, it was observed that the desired near-stoichiometric Sb₂S₃ thin films could be achieved via sulfurization, and the presence of Sb₂S₃ in all samples was confirmed via Raman spectroscopic studies. Additionally, the defects and trap states of the prepared films were investigated using photoluminescence studies, and donor and acceptor defects were identified. Our study revealed that sulfur rich Sb₂S₃ films prepared at a sulfurization temperature of 400 °C produced the desired structure, morphology, and optical qualities for future photovoltaic applications.

中文翻译：

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硫化锑薄膜的两步合成：通过硫化增强物理性能

_{最近，硫化锑（Sb 2} S ₃）作为顶部子电池的潜在吸收材料在硅基串联太阳能电池中的使用有所增加。材料的选择源于其有利的特性，例如适当的带隙、简单的二元成分、无毒元素和长期稳定性。然而，这些材料的物理性质和实际应用性在很大程度上取决于它们的合成条件。在这项工作中，我们研究了硫化对通过热蒸发技术沉积在钠钙玻璃上的 Sb ₂ S ₃薄膜的结构、形态、成分和光学性质的影响。在定制的化学气相沉积 (CVD) 室中，在五种不同的温度下对制备好的薄膜进行硫化。使用X射线衍射技术对薄膜的结晶度进行分析表明，由于硫化，薄膜从不纯的、不良的结晶相转变为相纯的、高度结晶的斜方结构。对样品的扫描电子显微镜研究显示，在 400 °C 的温度下，表面具有更好的纳米棒晶粒。对于此处研究的样品，通过密度泛函理论 (DFT) 计算估计的能量值与从紫外-可见吸收光谱研究获得的实验数据非常吻合。此外，观察到通过硫化可以实现所需的接近化学计量的Sb ₂ S ₃薄膜，并且通过拉曼光谱研究证实了所有样品中Sb ₂ S ₃的存在。此外，利用光致发光研究研究了所制备薄膜的缺陷和陷阱状态，并识别了供体和受体缺陷。我们的研究表明，在 400 °C 的硫化温度下制备的富硫 Sb ₂ S _{3薄膜可产生未来光伏应用所需的结构、形态和光学质量。}