The DOI matches its Crossref record; 31 of the 31 references it cites were found in a registry or an index.
Thermodynamic Stability Trend of Cubic Perovskites
Abstract
Stability is of central importance in current perovskite solar cell research and applications. Goldschmidt tolerance factor ( t ) recently provided qualitative guidance for experimentalists to engineer stable ABX 3 perovskite by tuning effective ionic size with mixing cations or anions and for theorists to search emerging perovskites. Through first-principles calculations, we have calculated decomposition energies of 138 perovskite compounds of potential solar cell applications. Instead of t, we have found that (μ + t ) η, where μ and η are the octahedral factor and the atomic packing fraction, respectively, demonstrates a remarkably linear correlation with thermodynamic stability. As a stability descriptor, (μ + t ) η is able to predict the relative stability among any two perovskites with an accuracy of ∼90%. This trend is then used to predict decomposition energies of another 69 perovskites, and the results are in excellent agreement with first-principles calculations, indicating the generalization of the trend. This thermodynamic stability trend may help the efficient high-throughput search for emerging stable perovskites and precise control of chemical compositions for stabilizing current perovskites.
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Cites
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A Critical Review of Machine Learning of Energy Materials
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Self-citationAdvanced Organic–Inorganic Hybrid Materials for Optoelectronic Applications
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Metadata
- Authors
- Sun, Q., & Yin, W.-J.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-10-11
- Volume
- 139
- Issue
- 42
- Pages
- 14905-14908
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2764247306
- Cited by
- 377
- References
- 31
- FWCI
- 9.40
- Type
- journal article
- Language
- en
- Open access
- closed
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