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Title: Acetate ligands determine the crystal structure of CdSe nanoplatelets - a density functional theory study.
Authors: Koster, RS
Fang, C
van Blaaderen, A
Dijkstra, M
van Huis, MA
Keywords: Crystal structure;CdSe nanoplatelets;Acetate ligands
Issue Date: 2016
Publisher: Royal Society of Chemistry
Citation: Physical chemistry chemical physics, 18(32): pp. 22021-22024, (2016)
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.
ISSN: 1463-9076
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

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