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Origin of the Substitution Mechanism for the Binding of Organic Ligands on the Surface of CsPbBr3 Perovskite Nanocubes
IISER, Dept Chem, Pune 411008, Maharashtra, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. IISER, Ctr Energy Sci, Pune, India.ORCID iD: 0000-0002-1951-5835
IISER, Dept Chem, Pune 411008, Maharashtra, India..
IISER, Dept Chem, Pune 411008, Maharashtra, India..
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2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 20, p. 4988-4994Article in journal (Refereed) Published
Abstract [en]

Optoelectronic properties of CsPbBr3 perovskite nanocubes (NCs) depend strongly on the interaction of the organic passivating molecules with the inorganic crystal. To understand this interaction, we employed a combination of synchrotron-based X-ray photoelectron spectroscopy (XPS), nuclear magnetic resonance (NMR) spectroscopy, and first-principles density functional theory (DFT)-based calculations. Variable energy XPS elucidated the internal structure of the inorganic part in a layer-by-layer fashion, whereas NMR characterized the organic ligands. Our experimental results confirm that oleylammonium ions act as capping ligands by substituting Cs+ ions from the surface of CsPbBr3 NCs. DFT calculations shows that the substitution mechanism does not require much energy for surface reconstruction and, in contrast, stabilizes the nanocrystal by the formation of three hydrogen bonds between the -NH3(+) moiety of oleylammonium and surrounding Br- on the surface of NCs. This substitution mechanism and its origin are in stark contrast to the usual adsorption of organic ligands on the surface of typical NCs.

Place, publisher, year, edition, pages
2017. Vol. 8, no 20, p. 4988-4994
National Category
Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-340950DOI: 10.1021/acs.jpclett.7b02192ISI: 000413798300004PubMedID: 28937765OAI: oai:DiVA.org:uu-340950DiVA, id: diva2:1182754
Funder
Swedish Research Council, 2014-6019Available from: 2018-02-14 Created: 2018-02-14 Last updated: 2018-02-14Bibliographically approved

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Santra, Pralay K.Rensmo, Håkan

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