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Optical Fingerprints of Polynuclear Complexes in Lead Halide Perovskite Precursor Solutions

Valencia, Ana M. ; Shargaieva, Oleksandra ; Schier, Richard ; Unger, Eva LU and Cocchi, Caterina (2021) In Journal of Physical Chemistry Letters 12(9). p.2299-2305
Abstract

Solvent-solute interactions in precursor solutions of lead halide perovskites (LHPs) critically impact the quality of solution-processed materials, as they lead to the formation of a variety of poly-iodoplumbates that act as building blocks for LHPs. The formation of [PbI2+n]n- complexes is often expected in diluted solutions, while coordination occurring at high concentrations is not yet well understood. In a combined ab initio and experimental work, we demonstrate that the optical spectra of the quasi-one-dimensional iodoplumbate complexes PbI2(DMSO)4, Pb2I4(DMSO)6, and Pb3I6(DMSO)8 formed in dimethyl sulfoxide solutions are... (More)

Solvent-solute interactions in precursor solutions of lead halide perovskites (LHPs) critically impact the quality of solution-processed materials, as they lead to the formation of a variety of poly-iodoplumbates that act as building blocks for LHPs. The formation of [PbI2+n]n- complexes is often expected in diluted solutions, while coordination occurring at high concentrations is not yet well understood. In a combined ab initio and experimental work, we demonstrate that the optical spectra of the quasi-one-dimensional iodoplumbate complexes PbI2(DMSO)4, Pb2I4(DMSO)6, and Pb3I6(DMSO)8 formed in dimethyl sulfoxide solutions are compatible with the spectral fingerprints measured at high lead iodide concentrations. This finding suggests that the interpretation of optical spectra of LHP precursor solutions should account for the formation of polynuclear lead halide complexes.

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Contribution to journal
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published
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in
Journal of Physical Chemistry Letters
volume
12
issue
9
pages
7 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85102906093
  • pmid:33651616
ISSN
1948-7185
DOI
10.1021/acs.jpclett.0c03741
language
English
LU publication?
yes
additional info
Funding Information: This work was supported by the German Research Foundation (DFG), Priority Programm SPP 2196 (Project 424394788). C.C. acknowledges funding from the German Federal Ministry of Education and Research (Professorinnenprogramm III) as well as from the State of Lower Saxony (Professorinnen für Niedersachsen). Computational resources were provided by the North-German Supercomputing Alliance (HLRN) (Project bep00076). Publisher Copyright: © Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
id
75fa28c1-4f6a-4a26-81e1-124a901e53c5
date added to LUP
2021-04-28 14:17:30
date last changed
2024-08-11 15:41:48
@article{75fa28c1-4f6a-4a26-81e1-124a901e53c5,
  abstract     = {{<p>Solvent-solute interactions in precursor solutions of lead halide perovskites (LHPs) critically impact the quality of solution-processed materials, as they lead to the formation of a variety of poly-iodoplumbates that act as building blocks for LHPs. The formation of [PbI<sub>2+n</sub>]<sup>n-</sup> complexes is often expected in diluted solutions, while coordination occurring at high concentrations is not yet well understood. In a combined ab initio and experimental work, we demonstrate that the optical spectra of the quasi-one-dimensional iodoplumbate complexes PbI<sub>2</sub>(DMSO)<sub>4</sub>, Pb<sub>2</sub>I<sub>4</sub>(DMSO)<sub>6</sub>, and Pb<sub>3</sub>I<sub>6</sub>(DMSO)<sub>8</sub> formed in dimethyl sulfoxide solutions are compatible with the spectral fingerprints measured at high lead iodide concentrations. This finding suggests that the interpretation of optical spectra of LHP precursor solutions should account for the formation of polynuclear lead halide complexes. </p>}},
  author       = {{Valencia, Ana M. and Shargaieva, Oleksandra and Schier, Richard and Unger, Eva and Cocchi, Caterina}},
  issn         = {{1948-7185}},
  language     = {{eng}},
  number       = {{9}},
  pages        = {{2299--2305}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry Letters}},
  title        = {{Optical Fingerprints of Polynuclear Complexes in Lead Halide Perovskite Precursor Solutions}},
  url          = {{http://dx.doi.org/10.1021/acs.jpclett.0c03741}},
  doi          = {{10.1021/acs.jpclett.0c03741}},
  volume       = {{12}},
  year         = {{2021}},
}