Mobile surface traps in CdSe nanocrystals with carboxylic acid ligands

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DOIResolve DOI: http://doi.org/10.1021/jp205784g
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TypeArticle
Journal titleJournal of Physical Chemistry C
ISSN1932-7447
Volume115
Issue32
Pages1592715932; # of pages: 6
SubjectAb initio calculations; Adsorbed ligands; CdSe nanocrystals; Covalently bound; Emission wavelength; Spectral diffusion; Surface trap; Trap energy levels; Cadmium alloys; Cadmium compounds; Calculations; Carboxylic acids; Charge trapping; Dangling bonds; Electronic properties; Nanocrystals; Ligands
AbstractWe have performed ab initio calculations of electronic properties of the realistic Cd-rich CdSe nanocrystals with covalently bound carboxylic acid (X-type) ligands. Configurations both with and without surface traps can be prepared depending on the amount and geometry of the adsorbed ligands. We find that Cd and Se dangling bonds do not necessarily create surface traps, whereas traps originating from ligands can form near the top of the valence band. Some of the ligands are found to be mobile on the surface and this mobility is accompanied by a spectral diffusion of the associated trap energy levels. This provides the first atomistic example of the processes required to explain the emission wavelength and lifetime variations, and blinking of the nanocrystals. © Published 2011 by the American Chemical Society.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); NRC Institute for Microstructural Sciences (IMS-ISM)
Peer reviewedYes
NPARC number21271521
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Record identifier6efb1592-8192-40d0-95bf-ea789f9be378
Record created2014-03-24
Record modified2016-05-09
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