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Author Wang, Xinqin ♦ Cui, Yingqi ♦ Zeng, Qun ♦ Yang, Mingli ♦ Yu, Shengping
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ABSORPTION SPECTRA ♦ BINDING ENERGY ♦ CADMIUM SELENIDES ♦ DENSITY FUNCTIONAL METHOD ♦ DOPED MATERIALS ♦ INTERACTIONS ♦ NANOSTRUCTURES ♦ OPTICAL PROPERTIES ♦ ZINC SELENIDES
Abstract The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals, as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-04-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 13


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