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Issue 32, 2016
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Acetate ligands determine the crystal structure of CdSe nanoplatelets – a density functional theory study

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Abstract

Cadmium selenide (CdSe) nanoplatelets of a few atomic layers thick exhibit extremely sharp photoluminescence peaks and are synthesized in the zinc blende crystal structure, whereas the most stable bulk polymorph of CdSe is the wurtzite structure. These platelets can be synthesized very monodispersely in thickness, and are covered with acetate ligands. Here, we show by means of density functional theory (DFT) calculations that these ligands play a pivoting role in the stabilization of 2D nanosheets as a whole, including the deviating crystal structure. The relative stability as a function of slab thickness, strong effects on electronic properties, and implications for synthesis are discussed.

Graphical abstract: Acetate ligands determine the crystal structure of CdSe nanoplatelets – a density functional theory study

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Publication details

The article was received on 15 Jul 2016, accepted on 18 Jul 2016 and first published on 19 Jul 2016


Article type: Communication
DOI: 10.1039/C6CP04935D
Citation: Phys. Chem. Chem. Phys., 2016,18, 22021-22024
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    Acetate ligands determine the crystal structure of CdSe nanoplatelets – a density functional theory study

    R. S. Koster, C. Fang, A. van Blaaderen, M. Dijkstra and M. A. van Huis, Phys. Chem. Chem. Phys., 2016, 18, 22021
    DOI: 10.1039/C6CP04935D

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