The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)
Open accessAbstract
The local crystal structures of many perovskite-structured materials deviate from the average space-group symmetry. We demonstrate, from lattice-dynamics calculations based on quantum chemical force constants, that all of the cesium-lead and cesium-tin halide perovskites exhibit vibrational instabilities associated with octahedral titling in their high-temperature cubic phase. Anharmonic double-well potentials are found for zone-boundary phonon modes in all compounds with barriers ranging from 108 to 512 meV. The well depth is correlated with the tolerance factor and the chemistry of the composition, but is not proportional to the imaginary harmonic phonon frequency. We provide quantitative insights into the thermodynamic driving forces and distinguish between dynamic and static disorder based on the potential-energy landscape. A positive band gap deformation (spectral blue shift) accompanies the structural distortion, with implications for understanding the performance of these materials in applications areas including solar cells and light-emitting diodes.
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Cited by
Achieving Near-Unity Photoluminescence Efficiency for Blue-Violet-Emitting Perovskite Nanocrystals
Mondal, N., De, A., & Samanta, A. (2019) · ACS Energy Letters · doi:10.1021/acsenergylett.8b01909 · Cited by 435
Thermodynamic Stability Trend of Cubic Perovskites
Sun, Q., & Yin, W.-J. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b09379 · Cited by 377
Learn-and-Match Molecular Cations for Perovskites
Park, H., Mall, R., Alharbi, F. H., Sanvito, S., Tabet, N., Bensmail, H., & El-Mellouhi, F. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b06208 · Cited by 50
Yin, J., Teobaldi, G., & Liu, L.-M. (2022) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.2c00454 · Cited by 18
Metadata
- Authors
- Yang, R. X., Skelton, J. M., da Silva, E. L., Frost, J. M., & Walsh, A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-09-18
- Volume
- 8
- Issue
- 19
- Pages
- 4720-4726
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2740824197
- Cited by
- 256
- References
- 39
- FWCI
- 9.51
- Type
- journal article
- Language
- en
- Open access
- green
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- Yang, R. X., Skelton, J. M., da Silva, E. L., Frost, J. M., & Walsh, A. (2017). Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I). The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.7b02423
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