Stokes shifts of small ZnSe clusters from first-principles calculations
Stokes shifts of small ZnSe clusters from first-principles calculations
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第一性原理计算中小型 ZnSe 团簇的斯托克斯位移
DOI：
10.1080/00268976.2017.1357857
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发表时间：
2017-07
影响因子：
1.7
通讯作者：
Yang Mingli
中科院分区：
文献类型：
--
作者：
Cui Yingqi;Yin Pengfei;Cui Xianhui;Wu Deyin;Yang Mingli
Ⅱ-Ⅵ族半导体量子点的大斯托克斯位移有利于其在生物成像中的应用。使用团簇模型，我们发现，硒化锌团簇有大的斯托克斯位移在小团簇尺寸通过密度泛函理论计算。团簇的光吸收和发射波长都与尺寸有关。虽然注意到吸收光谱的一些趋势，但发射波长以复杂的方式变化，导致其斯托克斯位移随团簇大小的大波动。这些波动，以及它们的变化与溶剂，合理化的变化，在其几何和电子结构的大小，从基态到激发态。
ABSTRACT The large Stokes shifts of II-VI semiconductor quantum dots favour their application in bioimaging. Using a cluster model, we revealed that ZnSe clusters have large Stokes shifts at small cluster sizes by means of density functional theory calculations. Both the optical absorption and emission wavelengths of the clusters are size-dependent. While some trends were noted for the absorption spectra, the emission wavelength varies in a complicated way, leading to large fluctuations in their Stokes shifts with cluster size. These fluctuations, as well as their variations with solvent, were rationalised in terms of changes in their geometrical and electronic structures from size to size, and from ground- to excited-state.
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