Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cations

Jiyu Tian; David B. Cordes; Claudio Quarti; David Beljonne; Alexandra M. Z. Slawin; Eli Zysman-Colman; Finlay D. Morrison

doi:10.1021/acsaem.9b00419

Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cations

Jiyu Tian, David B. Cordes, Claudio Quarti, David Beljonne, Alexandra M. Z. Slawin, Eli Zysman-Colman, Finlay D. Morrison

Research output: Contribution to journal › Article › peer-review

Abstract

We report the synthesis and properties of a new organic–inorganic hybrid lead perovskite (OIHP), azetidinium lead bromide (AzPbBr₃), possessing the 6H perovskite structure (space group P6₃/mmc with a = 8.745 Å and c = 21.329 Å). This compound has a band gap of 2.81 eV and remains stable for >6 months in the ambient environment. DFT simulations are in fairly good agreement with experiments and indicate that AzPbBr₃ is a direct band gap semiconductor. A partial solid solution with the cubic (3C) perovskite methylammonium lead bromide (Az_1–xMA_xPbBr₃) is possible. In Az-rich 6H compositions the lattice volume and band gap are invariant with x (≤0.3), whereas in the MA-rich 3C phase (0.8 ≤ x ≤ 1.0) the lattice parameters and band gap increase with increasing Az content. Although the relatively large band gap of AzPbBr₃ makes it unsuitable for photovoltaic applications, the results indicate Az⁺ is a suitable alternative organic A cation for band gap tuning of OHIPs.

Original language	English
Pages (from-to)	5427-54737
Journal	ACS Applied Energy Materials
Volume	2
Issue number	8
Early online date	5 Jul 2019
DOIs	https://doi.org/10.1021/acsaem.9b00419
Publication status	Published - 26 Aug 2019

Keywords

Perovskite
Organic-inorganic hybrid perovskite
Halide perovskite
Electronic structure
Density functional theory (DFT)
Dielectric properties

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/acsaem.9b00419

Tian_AzPbBr3_manuscript_R2
Copyright © 2019 American Chemical Society. This work is made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1021/acsaem.9b00419
Accepted author manuscript, 2.87 MB

Finlay Morrison
- fm40st-andrews.acuk
- School of Chemistry - Professor
- EaSTCHEM
Person: Academic

Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A-cations
Tian, J. (Creator), Cordes, D. B. (Contributor), Quarti, C. (Contributor), Beljonne, D. (Contributor), Slawin, A. M. Z. (Creator), Zysman-Colman, E. (Creator) & Morrison, F. D. (Creator), University of St Andrews, 14 Aug 2019
DOI: 10.17630/344dd782-fb11-4f0b-8cc7-a2190e8c35e7
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@article{b6c465e83c354f8cbb8be9280de33698,

title = "Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cations",

abstract = "We report the synthesis and properties of a new organic–inorganic hybrid lead perovskite (OIHP), azetidinium lead bromide (AzPbBr3), possessing the 6H perovskite structure (space group P63/mmc with a = 8.745 {\AA} and c = 21.329 {\AA}). This compound has a band gap of 2.81 eV and remains stable for >6 months in the ambient environment. DFT simulations are in fairly good agreement with experiments and indicate that AzPbBr3 is a direct band gap semiconductor. A partial solid solution with the cubic (3C) perovskite methylammonium lead bromide (Az1–xMAxPbBr3) is possible. In Az-rich 6H compositions the lattice volume and band gap are invariant with x (≤0.3), whereas in the MA-rich 3C phase (0.8 ≤ x ≤ 1.0) the lattice parameters and band gap increase with increasing Az content. Although the relatively large band gap of AzPbBr3 makes it unsuitable for photovoltaic applications, the results indicate Az+ is a suitable alternative organic A cation for band gap tuning of OHIPs.",

keywords = "Perovskite, Organic-inorganic hybrid perovskite, Halide perovskite, Electronic structure, Density functional theory (DFT), Dielectric properties",

author = "Jiyu Tian and Cordes, {David B.} and Claudio Quarti and David Beljonne and Slawin, {Alexandra M. Z.} and Eli Zysman-Colman and Morrison, {Finlay D.}",

note = "We thank the Chinese Scholarship Council for Ph.D. Studentship support (to JT). Computational resources have been provided by the Consortium des {\'E}quipements de Calcul Intensif (C{\'E}CI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under grant no. 2.5020.11. D.B. is an FNRS Research Director.",

year = "2019",

month = aug,

day = "26",

doi = "10.1021/acsaem.9b00419",

language = "English",

volume = "2",

pages = "5427--54737",

journal = "ACS Applied Energy Materials",

issn = "2574-0962",

publisher = "American Chemical Society (ACS)",

number = "8",

}

TY - JOUR

T1 - Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cations

AU - Tian, Jiyu

AU - Cordes, David B.

AU - Quarti, Claudio

AU - Beljonne, David

AU - Slawin, Alexandra M. Z.

AU - Zysman-Colman, Eli

AU - Morrison, Finlay D.

N1 - We thank the Chinese Scholarship Council for Ph.D. Studentship support (to JT). Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under grant no. 2.5020.11. D.B. is an FNRS Research Director.

PY - 2019/8/26

Y1 - 2019/8/26

N2 - We report the synthesis and properties of a new organic–inorganic hybrid lead perovskite (OIHP), azetidinium lead bromide (AzPbBr3), possessing the 6H perovskite structure (space group P63/mmc with a = 8.745 Å and c = 21.329 Å). This compound has a band gap of 2.81 eV and remains stable for >6 months in the ambient environment. DFT simulations are in fairly good agreement with experiments and indicate that AzPbBr3 is a direct band gap semiconductor. A partial solid solution with the cubic (3C) perovskite methylammonium lead bromide (Az1–xMAxPbBr3) is possible. In Az-rich 6H compositions the lattice volume and band gap are invariant with x (≤0.3), whereas in the MA-rich 3C phase (0.8 ≤ x ≤ 1.0) the lattice parameters and band gap increase with increasing Az content. Although the relatively large band gap of AzPbBr3 makes it unsuitable for photovoltaic applications, the results indicate Az+ is a suitable alternative organic A cation for band gap tuning of OHIPs.

AB - We report the synthesis and properties of a new organic–inorganic hybrid lead perovskite (OIHP), azetidinium lead bromide (AzPbBr3), possessing the 6H perovskite structure (space group P63/mmc with a = 8.745 Å and c = 21.329 Å). This compound has a band gap of 2.81 eV and remains stable for >6 months in the ambient environment. DFT simulations are in fairly good agreement with experiments and indicate that AzPbBr3 is a direct band gap semiconductor. A partial solid solution with the cubic (3C) perovskite methylammonium lead bromide (Az1–xMAxPbBr3) is possible. In Az-rich 6H compositions the lattice volume and band gap are invariant with x (≤0.3), whereas in the MA-rich 3C phase (0.8 ≤ x ≤ 1.0) the lattice parameters and band gap increase with increasing Az content. Although the relatively large band gap of AzPbBr3 makes it unsuitable for photovoltaic applications, the results indicate Az+ is a suitable alternative organic A cation for band gap tuning of OHIPs.

KW - Perovskite

KW - Organic-inorganic hybrid perovskite

KW - Halide perovskite

KW - Electronic structure

KW - Density functional theory (DFT)

KW - Dielectric properties

U2 - 10.1021/acsaem.9b00419

DO - 10.1021/acsaem.9b00419

M3 - Article

SN - 2574-0962

VL - 2

SP - 5427

EP - 54737

JO - ACS Applied Energy Materials

JF - ACS Applied Energy Materials

IS - 8

ER -

Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cations

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Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A-cations

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