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首页> 外文期刊>Crystal growth & design >Shape-Controlled CdS/ZnS Core/Shell Heterostructured Nanocrystals: Synthesis, Characterization, and Periodic DFT Calculations
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Shape-Controlled CdS/ZnS Core/Shell Heterostructured Nanocrystals: Synthesis, Characterization, and Periodic DFT Calculations

机译：形状控制的CdS / ZnS核/壳异质结构纳米晶体：合成，表征和周期性DFT计算

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摘要

CdS/ZnS core/shell heterostructured nanocrystals (NCs) with six monolayers (MLs) of ZnS shell on a zinc-blende CdS core were synthesized via successive ionic layer adsorption and reaction. By adjusting the growth temperature of the ZnS shell from 220 to 280 degrees C, the shape of CdS/ZnS NCs can be tuned to tetrapods, tetrahedra, and dots. Shell growth was confirmed to be uniform by X-ray diffraction, transmission electron microscopy, UVvis absorption, and photoluminescence spectroscopy. Periodic density functional theory calculations were used to further study the growth mechanism of the differently shaped CdS/ZnS core/shell NCs. Our calculations revealed that the binding energy of model CH3CH2NH2 molecules on the (110), (111), and (001) facets of the CdS core can determine which crystallographic facets are favored during the growth of the ZnS shell. The calculations provided insights into the effect of the interaction between the organic ligand and the facets of the CdS core on the shape engineering of CdS/ZnS core/shell NCs.
机译：通过连续的离子层吸附和反应合成了具有六个单层（MLs）的ZnS壳层的CdS / ZnS核/壳异质结构纳米晶体（NCs）。通过将ZnS壳的生长温度从220摄氏度调整到280摄氏度，CdS / ZnS NC的形状可以调整为四脚架，四面体和点。通过X射线衍射，透射电子显微镜，UVvis吸收和光致发光光谱确认壳生长均匀。周期性密度泛函理论计算用于进一步研究不同形状的CdS / ZnS核/壳NCs的生长机理。我们的计算表明，模型CH3CH2NH2分子在CdS核的（110），（111）和（001）刻面上的结合能可以确定在ZnS壳生长过程中偏爱哪些晶体学刻面。这些计算提供了洞察力，了解了有机配体与CdS核的小平面之间的相互作用对CdS / ZnS核/壳NC的形状工程的影响。

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