The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.
The Role of Thermal Fluctuations and Vibrational Entropy: A Theoretical Insight into the δ-to-α Transition of FAPbI3
Abstract
Formamidinium lead iodide as a typical organometal perovskite has attracted considerable interest due to its suitable electronic structure. However, the intrinsic mechanisms of its unwanted δ-to-α phase transition remain elusive. By combined first-principles calculations, lattice dynamics analysis, and molecular dynamics simulations, we assign the α phase to the highly dynamic tetragonal phase, with the high-symmetry cubic structure emerging as a dynamically unstable maximum in the system's potential energy landscape. Finite-temperature Gibbs free energy calculations confirm that the δ-to-α transition should be considered as a hexagonal-to-tetragonal transition in contrast to the previous hexagonal-to-cubic assignment. More importantly, phonon thermal property calculations indicate that the driving force of the process is the vibrational entropy difference. These results point out the dynamical nature of the α phase and the key role of the vibrational entropy in perovskite-related phase transitions, the harnessing of which is critical for the successful uptake of organometal perovskites in commercial applications.
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“As summarized in Table 1, the uncorrected dataset yields unphysical values of ε DC and ε ∞ (approximately 13), whereas the corrected data produce values around 33, which are consistent with literature reports [38,39,41].”
From Impact of Sub-picosecond Timing Errors on Complex Conductivity Extraction in Terahertz Time-Domain Spectroscopy of Ultrathin FAPbI3 Films (2026) · cites this paper as [38]
In the citing paper
“The fitting was performed simultaneously on the dielectric function and conductivity spectra to ensure internal consistency of the extracted parameters [15,38,41].”
From Impact of Sub-picosecond Timing Errors on Complex Conductivity Extraction in Terahertz Time-Domain Spectroscopy of Ultrathin FAPbI3 Films (2026) · cites this paper as [38]
Citations
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Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
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A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells
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Cited by
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RaeisianAsl, M., Panahi, S., Jamaati, M., & Tafreshi, S. S. (2022) · International Journal of Energy Research · doi:10.1002/er.8008 · Cited by 47
In Situ and Operando Characterization Techniques in Stability Study of Perovskite-Based Devices
He, B., Wang, C., Li, J., Su, Z., Xing, G., Gao, X., & Chen, S. (2023) · Nanomaterials · doi:10.3390/nano13131983 · Cited by 33
Reversible Phase Transition for Durable Formamidinium‐Dominated Perovskite Photovoltaics
Liu, H., Li, N., Chen, Z., Tao, S., Li, C., Jiang, L., Niu, X., Chen, Q. H., Wang, F., Zhang, Y., et al. (2022) · Advanced Materials · doi:10.1002/adma.202204458 · Cited by 30
Research Progress on Stability of FAPbI3 Perovskite Solar Cells
Deng, W., Wei, J., Ma, Z., & Feng, W. (2025) · Crystal Research and Technology · doi:10.1002/crat.202400228 · Cited by 28
Xu, Y., Wang, S., Liu, H., & Li, X. (2024) · Advanced Materials · doi:10.1002/adma.202313080 · Cited by 27
Metadata
- Authors
- Yin, J., Teobaldi, G., & Liu, L.-M.
- Affiliations
- Beijing Computational Science Research Center (CN)
- Rutherford Appleton Laboratory (GB)
- School of Physics, Beihang University, Beijing 100083, China
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2022-03-30
- Volume
- 13
- Issue
- 13
- Pages
- 3089-3095
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W4221094968
- Cited by
- 18
- References
- 41
- Citations by year
- 2026: 8 · 2025: 5 · 2024: 2 · 2023: 2 · 2022: 1
- FWCI
- 0.68
- Type
- journal article
- Language
- en
- Open access
- closed
- Licence
- Locations
- The Journal of Physical Chemistry Letters (publishedVersion)
- PubMed (publishedVersion)
- Science and Technology Facilities Council (submittedVersion)
- Funders
- Royal Society (NAF\R1\180242)
- National Natural Science Foundation of China (11974037, U1930402)
- Key Science and Technology Research Project of Yunnan (202002AB080001-1-6, 202102AB0800008)
- Topics
- Physical Sciences › Engineering › Electrical and Electronic Engineering › Perovskite Materials and Applications
- Physical Sciences › Materials Science › Materials Chemistry › Ferroelectric and Piezoelectric Materials
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Magnetic and transport properties of perovskites and related materials
- Keywords
- FAPbI3, organometallic perovskites, vibrational entropy, thermal fluctuations, lattice dynamics, Gibbs free energy, potential energy landscape, tetragonal phase, phase stability
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