Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr3 Photovoltaic Perovskite

Sizhan Liu; Sandun Amarasinghe; Mo Li; Stella Chariton; Vitali B. Prakapenka; Sanjit K. Ghose; Yong Yan; Joshua Young; Trevor A. Tyson

doi:10.1021/acsaem.5c00303

Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr₃ Photovoltaic Perovskite

Sizhan Liu, Sandun Amarasinghe, Mo Li, Stella Chariton, Vitali B. Prakapenka, Sanjit K. Ghose, Yong Yan, Joshua Young, Trevor A. Tyson

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

Abstract

An atomic-level understanding of the underlying structural metastability is still absent in halide perovskite photovoltaic systems. Focusing on the model material CsPbBr₃, the impact of mechanically induced atomic structure alteration is elucidated through structural modeling and X-ray diffraction measurements. Sudden Cs-Br bond breaking drives the system metastability, where the first-order transition arises from cation-halide bond strain relief by severing the corner connectivity of the PbBr₆ units. The pressure-volume and entropy terms govern the Gibbs free-energy landscape in halide perovskites. Metastability is revealed as a critical factor limiting the performance of lead halide perovskites under extreme but natural environments.

Original language	English (US)
Pages (from-to)	6889-6896
Number of pages	8
Journal	ACS Applied Energy Materials
Volume	8
Issue number	11
DOIs	https://doi.org/10.1021/acsaem.5c00303
State	Published - Jun 9 2025

All Science Journal Classification (ASJC) codes

Chemical Engineering (miscellaneous)
Energy Engineering and Power Technology
Electrochemistry
Materials Chemistry
Electrical and Electronic Engineering

Keywords

CsPbBr
DFT Calculations
Halide Perovskites
Metastability
Pressure-Induced Phase Transition
Single-Crystal X-ray Diffraction
Solar Cells
Structural Stability

Access to Document

10.1021/acsaem.5c00303

Cite this

@article{48d64e2c1e0a4fbaa3d5147a1af6c07c,

title = "Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr3 Photovoltaic Perovskite",

abstract = "An atomic-level understanding of the underlying structural metastability is still absent in halide perovskite photovoltaic systems. Focusing on the model material CsPbBr3, the impact of mechanically induced atomic structure alteration is elucidated through structural modeling and X-ray diffraction measurements. Sudden Cs-Br bond breaking drives the system metastability, where the first-order transition arises from cation-halide bond strain relief by severing the corner connectivity of the PbBr6 units. The pressure-volume and entropy terms govern the Gibbs free-energy landscape in halide perovskites. Metastability is revealed as a critical factor limiting the performance of lead halide perovskites under extreme but natural environments.",

keywords = "CsPbBr, DFT Calculations, Halide Perovskites, Metastability, Pressure-Induced Phase Transition, Single-Crystal X-ray Diffraction, Solar Cells, Structural Stability",

author = "Sizhan Liu and Sandun Amarasinghe and Mo Li and Stella Chariton and Prakapenka, \{Vitali B.\} and Ghose, \{Sanjit K.\} and Yong Yan and Joshua Young and Tyson, \{Trevor A.\}",

note = "Publisher Copyright: {\textcopyright} 2025 American Chemical Society.",

year = "2025",

month = jun,

day = "9",

doi = "10.1021/acsaem.5c00303",

language = "English (US)",

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T1 - Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr3 Photovoltaic Perovskite

AU - Liu, Sizhan

AU - Amarasinghe, Sandun

AU - Li, Mo

AU - Chariton, Stella

AU - Prakapenka, Vitali B.

AU - Ghose, Sanjit K.

AU - Yan, Yong

AU - Young, Joshua

AU - Tyson, Trevor A.

PY - 2025/6/9

Y1 - 2025/6/9

N2 - An atomic-level understanding of the underlying structural metastability is still absent in halide perovskite photovoltaic systems. Focusing on the model material CsPbBr3, the impact of mechanically induced atomic structure alteration is elucidated through structural modeling and X-ray diffraction measurements. Sudden Cs-Br bond breaking drives the system metastability, where the first-order transition arises from cation-halide bond strain relief by severing the corner connectivity of the PbBr6 units. The pressure-volume and entropy terms govern the Gibbs free-energy landscape in halide perovskites. Metastability is revealed as a critical factor limiting the performance of lead halide perovskites under extreme but natural environments.

AB - An atomic-level understanding of the underlying structural metastability is still absent in halide perovskite photovoltaic systems. Focusing on the model material CsPbBr3, the impact of mechanically induced atomic structure alteration is elucidated through structural modeling and X-ray diffraction measurements. Sudden Cs-Br bond breaking drives the system metastability, where the first-order transition arises from cation-halide bond strain relief by severing the corner connectivity of the PbBr6 units. The pressure-volume and entropy terms govern the Gibbs free-energy landscape in halide perovskites. Metastability is revealed as a critical factor limiting the performance of lead halide perovskites under extreme but natural environments.

KW - CsPbBr

KW - DFT Calculations

KW - Halide Perovskites

KW - Metastability

KW - Pressure-Induced Phase Transition

KW - Single-Crystal X-ray Diffraction

KW - Solar Cells

KW - Structural Stability

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