Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr<sub>3</sub> Photovoltaic Perovskite
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.
Authors
- Vitali B. Prakapenka (ORCID: https://orcid.org/0000-0001-9270-2330)
- Joshua Young (ORCID: https://orcid.org/0000-0001-8102-751X)
- Sizhan Liu (ORCID: https://orcid.org/0000-0002-7316-2356)
- D.A.S. Amarasinghe (ORCID: https://orcid.org/0000-0002-3761-7712)
- Stella Chariton (ORCID: https://orcid.org/0000-0001-5522-0498)
- Sanjit Ghose (ORCID: https://orcid.org/0000-0003-0245-8560)
- Yong Sheng Yan (ORCID: https://orcid.org/0000-0001-6361-0541)
- Mo Li (ORCID: https://orcid.org/0000-0002-5500-0900)
- Trevor A. Tyson
Institutions
- New Jersey Institute of Technology (US)
- Brookhaven National Laboratory (US)
- San Diego State University (US)
- University of Chicago (US)
- Stanford Synchrotron Radiation Lightsource (US)
- National Synchrotron Light Source II
Publication Details
- Journal
- ACS Applied Energy Materials
- Published
- 2025-05-30
- DOI
- https://doi.org/10.1021/acsaem.5c00303
- Citations
- 1
- Primary Topic
- Perovskite Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.73
Funders
- National Science Foundation