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Fast Intrinsic Emission Quenching in Cs4PbBr6 Nanocrystals

Petralanda, Urko ; Biffi, Giulia ; Boehme, Simon C. ; Baranov, Dmitry LU orcid ; Krahne, Roman ; Manna, Liberato and Infante, Ivan (2021) In Nano Letters 21(20). p.8619-8626
Abstract
Cs4PbBr6 (0D) nanocrystals at room temperature
have both been reported as nonemissive and green-emissive systems in
conflicting reports, with no consensus regarding both the origin of the
green emission and the emission quenching mechanism. Here, via ab initio
molecular dynamics (AIMD) simulations and temperature-dependent
photoluminescence (PL) spectroscopy, we show that the PL in these 0D
metal halides is thermally quenched well below 300 K via strong
electron–phonon coupling. To unravel the source of green emission
reported for bulk 0D systems, we further study two previously suggested
candidate green emitters: (i) a Br vacancy, which we demonstrate to
present a... (More)
Cs4PbBr6 (0D) nanocrystals at room temperature
have both been reported as nonemissive and green-emissive systems in
conflicting reports, with no consensus regarding both the origin of the
green emission and the emission quenching mechanism. Here, via ab initio
molecular dynamics (AIMD) simulations and temperature-dependent
photoluminescence (PL) spectroscopy, we show that the PL in these 0D
metal halides is thermally quenched well below 300 K via strong
electron–phonon coupling. To unravel the source of green emission
reported for bulk 0D systems, we further study two previously suggested
candidate green emitters: (i) a Br vacancy, which we demonstrate to
present a strong thermal emission quenching at room temperature; (ii) an
impurity, based on octahedral connectivity, that succeeds in
suppressing nonradiative quenching via a reduced electron–phonon
coupling in the corner-shared lead bromide octahedral network. These
findings contribute to unveiling the mechanism behind the
temperature-dependent PL in lead halide materials of different
dimensionality. (Less)
Please use this url to cite or link to this publication:
author
; ; ; ; ; and
publishing date
type
Contribution to journal
publication status
published
keywords
Density Functional Theory, Green Emission, Molecular Dynamics, Nonradiative Quenching
in
Nano Letters
volume
21
issue
20
pages
8 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:34643400
  • scopus:85118132719
ISSN
1530-6984
DOI
10.1021/acs.nanolett.1c02537
language
English
LU publication?
no
additional info
Publisher Copyright: © 2021 The Authors. Published by American Chemical Society.
id
8e971e93-127e-45e5-a891-a947d7acf4ad
date added to LUP
2023-01-17 11:53:04
date last changed
2024-04-18 08:21:48
@article{8e971e93-127e-45e5-a891-a947d7acf4ad,
  abstract     = {{Cs<sub>4</sub>PbBr<sub>6</sub> (0D) nanocrystals at room temperature <br>
have both been reported as nonemissive and green-emissive systems in <br>
conflicting reports, with no consensus regarding both the origin of the <br>
green emission and the emission quenching mechanism. Here, via ab initio<br>
 molecular dynamics (AIMD) simulations and temperature-dependent <br>
photoluminescence (PL) spectroscopy, we show that the PL in these 0D <br>
metal halides is thermally quenched well below 300 K via strong <br>
electron–phonon coupling. To unravel the source of green emission <br>
reported for bulk 0D systems, we further study two previously suggested <br>
candidate green emitters: (i) a Br vacancy, which we demonstrate to <br>
present a strong thermal emission quenching at room temperature; (ii) an<br>
 impurity, based on octahedral connectivity, that succeeds in <br>
suppressing nonradiative quenching via a reduced electron–phonon <br>
coupling in the corner-shared lead bromide octahedral network. These <br>
findings contribute to unveiling the mechanism behind the <br>
temperature-dependent PL in lead halide materials of different <br>
dimensionality.}},
  author       = {{Petralanda, Urko and Biffi, Giulia and Boehme, Simon C. and Baranov, Dmitry and Krahne, Roman and Manna, Liberato and Infante, Ivan}},
  issn         = {{1530-6984}},
  keywords     = {{Density Functional Theory; Green Emission; Molecular Dynamics; Nonradiative Quenching}},
  language     = {{eng}},
  month        = {{10}},
  number       = {{20}},
  pages        = {{8619--8626}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Nano Letters}},
  title        = {{Fast Intrinsic Emission Quenching in Cs<sub>4</sub>PbBr<sub>6 </sub>Nanocrystals}},
  url          = {{http://dx.doi.org/10.1021/acs.nanolett.1c02537}},
  doi          = {{10.1021/acs.nanolett.1c02537}},
  volume       = {{21}},
  year         = {{2021}},
}