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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Shannon, R. D. (1976) · Acta Crystallographica Section A · doi:10.1107/s0567739476001551 · Cited by 66,145
CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
Yang, W. S., Park, B.-W., Jung, E. H., Jeon, N. J., Kim, Y. C., Lee, D. U., Shin, S. S., Seo, J., Kim, E. K., Noh, J. H., et al. (2017) · Science · doi:10.1126/science.aan2301 · Cited by 5,445
Saliba, M., Matsui, T., Seo, J.-Y., Domanski, K., Correa-Baena, J.-P., Nazeeruddin, M. K., Zakeeruddin, S. M., Tress, W., Abate, A., Hagfeldt, A., et al. (2016) · Energy & Environmental Science · doi:10.1039/c5ee03874j · Cited by 5,440
Noh, J. H., Im, S. H., Heo, J. H., Mandal, T. N., & Seok, S. I. (2013) · Nano Letters · doi:10.1021/nl400349b · Cited by 4,829
Eperon, G. E., Stranks, S. D., Menelaou, C., Johnston, M. B., Herz, L. M., & Snaith, H. J. (2014) · Energy & Environmental Science · doi:10.1039/c3ee43822h · Cited by 4,140
Die Gesetze der Krystallochemie
Goldschmidt, V. M. (1926) · Die Naturwissenschaften · doi:10.1007/bf01507527 · Cited by 4,012
Incorporation of rubidium cations into perovskite solar cells improves photovoltaic performance
Saliba, M., Matsui, T., Domanski, K., Seo, J.-Y., Ummadisingu, A., Zakeeruddin, S. M., Correa-Baena, J.-P., Tress, W. R., Abate, A., Hagfeldt, A., et al. (2016) · Science · doi:10.1126/science.aah5557 · Cited by 3,706
A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells
McMeekin, D. P., Sadoughi, G., Rehman, W., Eperon, G. E., Saliba, M., Hörantner, M. T., Haghighirad, A., Sakai, N., Korte, L., Rech, B., et al. (2016) · Science · doi:10.1126/science.aad5845 · Cited by 3,067
Li, Z., Yang, M., Park, J.-S., Wei, S.-H., Berry, J. J., & Zhu, K. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b04107 · Cited by 2,269
Slavney, A. H., Hu, T., Lindenberg, A. M., & Karunadasa, H. I. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b13294 · Cited by 2,204
Cs2AgBiX6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors
McClure, E. T., Ball, M. R., Windl, W., & Woodward, P. M. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b04231 · Cited by 1,674
Formamidinium and Cesium Hybridization for Photo‐ and Moisture‐Stable Perovskite Solar Cell
Lee, J., Kim, D., Kim, H., Seo, S., Cho, S. M., & Park, N. (2015) · Advanced Energy Materials · doi:10.1002/aenm.201501310 · Cited by 1,663
Stability of Metal Halide Perovskite Solar Cells
Leijtens, T., Eperon, G. E., Noel, N. K., Habisreutinger, S. N., Petrozza, A., & Snaith, H. J. (2015) · Advanced Energy Materials · doi:10.1002/aenm.201500963 · Cited by 1,308
Mixed‐Organic‐Cation Perovskite Photovoltaics for Enhanced Solar‐Light Harvesting
Pellet, N., Gao, P., Gregori, G., Yang, T., Nazeeruddin, M. K., Maier, J., & Grätzel, M. (2014) · Angewandte Chemie International Edition · doi:10.1002/anie.201309361 · Cited by 1,306
Yi, C., Luo, J., Meloni, S., Boziki, A., Ashari-Astani, N., Grätzel, C., Zakeeruddin, S. M., Röthlisberger, U., & Grätzel, M. (2016) · Energy & Environmental Science · doi:10.1039/c5ee03255e · Cited by 1,281
Travis, W., Glover, E. N. K., Bronstein, H., Scanlon, D. O., & Palgrave, R. G. (2016) · Chemical Science · doi:10.1039/c5sc04845a · Cited by 1,172
Formability of ABX 3 (X = F, Cl, Br, I) halide perovskites
Li, C., Lu, X., Ding, W., Feng, L., Gao, Y., & Guo, Z. (2008) · Acta Crystallographica Section B Structural Science · doi:10.1107/s0108768108032734 · Cited by 1,161
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
Zhao, X.-G., Yang, J.-H., Fu, Y., Yang, D., Xu, Q., Yu, L., Wei, S.-H., & Zhang, L. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.6b09645 · Cited by 1,003
Pitzer, K. S. (1960) · Journal of the American Chemical Society · doi:10.1021/ja01500a088 · Cited by 992
(2020) · INDIGO (University of Illinois at Chicago) · doi:10.1021/jacs.5b13294.s002 · Cited by 892
An extended Tolerance Factor approach for organic–inorganic perovskites
Kieslich, G., Sun, S., & Cheetham, A. K. (2015) · Chemical Science · doi:10.1039/c5sc00961h · Cited by 798
Progress on Perovskite Materials and Solar Cells with Mixed Cations and Halide Anions
Ono, L. K., Juarez-Perez, E. J., & Qi, Y. (2017) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.7b06001 · Cited by 593
Formability of ABO3 perovskites
Li, C., Soh, K. C. K., & Wu, P. (2004) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2003.10.017 · Cited by 507
Chalcogenide Perovskites for Photovoltaics
Sun, Y.-Y., Agiorgousis, M. L., Zhang, P., & Zhang, S. (2015) · Nano Letters · doi:10.1021/nl504046x · Cited by 449
Designing indirect–direct bandgap transitions in double perovskites
Tran, T. T., Panella, J. R., Chamorro, J. R., Morey, J. R., & McQueen, T. M. (2017) · Materials Horizons · doi:10.1039/c7mh00239d · Cited by 388
Structural Phase Transitions in CsPbBr3
Hirotsu, S., Harada, J., Iizumi, M., & Gesi, K. (1974) · Journal of the Physical Society of Japan · doi:10.1143/jpsj.37.1393 · Cited by 287
Yang, R. X., Skelton, J. M., da Silva, E. L., Frost, J. M., & Walsh, A. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b02423 · Cited by 256
Becker, M., Klüner, T., & Wark, M. (2017) · Dalton Transactions · doi:10.1039/c6dt04796c · Cited by 204
The Emergence of the Mixed Perovskites and Their Applications as Solar Cells
Xiao, J., Liu, L., Zhang, D., Marco, N. D., Lee, J., Lin, O., Chen, Q. H., & Yang, Y. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201700491 · Cited by 146
Can we predict the formability of perovskite oxynitrides from tolerance and octahedral factors?
Li, W., Ionescu, E., Riedel, R., & Gurlo, A. (2013) · Journal of Materials Chemistry A · doi:10.1039/c3ta10216e · Cited by 96
Cited by
A Critical Review of Machine Learning of Energy Materials
Chen, C., Zuo, Y., Ye, W., Li, X., Deng, Z., & Ong, S. P. (2020) · Advanced Energy Materials · doi:10.1002/aenm.201903242 · Cited by 609
Machine learning for perovskite materials design and discovery
Tao, Q., Xu, P., Li, M., & Lu, W. (2021) · npj Computational Materials · doi:10.1038/s41524-021-00495-8 · Cited by 542
Li, Z., Xu, Q., Sun, Q., Hou, Z., & Yin, W. (2019) · Advanced Functional Materials · doi:10.1002/adfm.201807280 · Cited by 233
Self-citationAdvanced Organic–Inorganic Hybrid Materials for Optoelectronic Applications
Zhou, K., Qi, B., Liu, Z., Wang, X., Sun, Y., & Zhang, L. (2024) · Advanced Functional Materials · doi:10.1002/adfm.202411671 · Cited by 228
Talapatra, A., Uberuaga, B. P., Stanek, C. R., & Pilania, G. (2021) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c03402 · Cited by 149
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
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
