Abstract Novel type-II core/shell structure quantum dos have been synthesized for solar cell photoelectrode material. Cd0.64Zn0.36Te and CdS were chosen as a core and shell, respectively, to generate type-II core/shell structure quantum dos (QDs). Density functional theory was employed to explore the energy structure of Cd1-xZnxTe/CdS core/shell QDs, revealing that introduction of Zn element is a feasible strategy to prepare CdTe/CdS based QDs with type-II core/shell structure. Then, Cd0.64Zn0.36Te/CdS core/shell QDs were synthesized by aqueous phase method. Microscopic measurements showed that Cd0.64Zn0.36Te/CdS core/shell QDs have high crystalline quality. Ultraviolet photoelectron spectroscopy together with optical spectra indicated an upward shift of the Cd0.64Zn0.36Te conduction band edge compared with CdTe, as also evidenced by systematic density functional theory based first principle calculation. Photoluminescence decay measurement also indicated the enhanced electron injection rate and decreased charge recombination of Cd0.64Zn0.36Te/CdS QD sensitized TiO2 films. In addition, by optimizing the deposition cycles of the CdS shell, the power conversion efficiency of Cd0.64Zn0.36Te/CdS QDs sensitized solar cells was enhanced.

中文翻译：

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Cd1-XZnXTe/CdS核/壳量子点敏化太阳能电池通过能带调节的性能增强策略

摘要 已经合成了用于太阳能电池光电极材料的新型II型核/壳结构量子dos。分别选择 Cd0.64Zn0.36Te 和 CdS 作为核和壳，以生成 II 型核/壳结构量子 dos (QD)。利用密度泛函理论探索了 Cd1-xZnxTe/CdS 核/壳量子点的能量结构，表明引入 Zn 元素是制备具有 II 型核/壳结构的 CdTe/CdS 基量子点的可行策略。然后，通过水相法合成了Cd0.64Zn0.36Te/CdS核/壳量子点。显微测量表明，Cd0.64Zn0.36Te/CdS 核/壳量子点具有较高的结晶质量。紫外光电子能谱和光谱表明，与 CdTe 相比，Cd0.64Zn0.36Te 导带边缘向上移动，基于第一性原理计算的系统密度泛函理论也证明了这一点。光致发光衰减测量还表明，Cd0.64Zn0.36Te/CdS QD 敏化 TiO2 薄膜的电子注入速率提高，电荷复合降低。此外，通过优化CdS壳层的沉积循环，提高了Cd0.64Zn0.36Te/CdS QDs敏化太阳能电池的功率转换效率。