The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites
Open accessAbstract
Abstract Hybrid perovskites are currently the fastest growing photovoltaic technology, having reached a solar cell efficiency of over 20%. One possible strategy to further improve the efficiency of perovskite solar cells is to tune the degree of octahedral tilting of the halide frame, since this in turn affects the optical band gap and carrier effective masses. It is commonly accepted that the ion sizes are the main control parameter influencing the degree of tilting in perovskites. Here we re-examine the origin of octahedral tilts in halide perovskites from systematic first-principles calculations. We find that while steric effects dominate the tilt magnitude in inorganic halides, hydrogen bonding between an organic A-cation and the halide frame plays a significant role in hybrids. For example, in the case of MAPbI3, our calculations suggest that, without the contribution from hydrogen bonding, the octahedra would not tilt at all. These results demonstrate that tuning the degree of hydrogen bonding can be used as an additional control parameter to optimize the photovoltaic properties of 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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Ab initio molecular dynamics for liquid metals
Kresse, G., & Hafner, J. (1993) · Physical Review B · doi:10.1103/physrevb.47.558 · Cited by 45,727
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
Kojima, A., Teshima, K., Shirai, Y., & Miyasaka, T. (2009) · Journal of the American Chemical Society · doi:10.1021/ja809598r · Cited by 23,090
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
Lee, M. M., Teuscher, J., Miyasaka, T., Murakami, T. N., & Snaith, H. J. (2012) · Science · doi:10.1126/science.1228604 · Cited by 10,687
Sequential deposition as a route to high-performance perovskite-sensitized solar cells
Burschka, J., Pellet, N., Moon, S.-J., Humphry-Baker, R., Gao, P., Nazeeruddin, M. K., & Grätzel, M. (2013) · Nature · doi:10.1038/nature12340 · Cited by 9,547
Efficient planar heterojunction perovskite solar cells by vapour deposition
Liu, M., Johnston, M. B., & Snaith, H. J. (2013) · Nature · doi:10.1038/nature12509 · Cited by 7,976
Cited by
Prasanna, R., Gold-Parker, A., Leijtens, T., Conings, B., Babayigit, A., Boyen, H.-G., Toney, M. F., & McGehee, M. D. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b04981 · Cited by 893
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
Talapatra, A., Uberuaga, B. P., Stanek, C. R., & Pilania, G. (2021) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c03402 · Cited by 149
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
Metadata
- Authors
- Lee, J.-H., Bristowe, N. C., Lee, J. H., Lee, S.-H., Bristowe, P. D., Cheetham, A. K., & Jang, H. M.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-06-07
- Volume
- 28
- Issue
- 12
- Pages
- 4259-4266
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2397937085
- Cited by
- 317
- References
- 39
- FWCI
- 13.87
- Type
- journal article
- Language
- en
- Open access
- hybrid
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
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites. https://app.cochat.ai/papers/10.1021/acs.chemmater.6b00968
- The paper
- Lee, J.-H., Bristowe, N. C., Lee, J. H., Lee, S.-H., Bristowe, P. D., Cheetham, A. K., & Jang, H. M. (2016). Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites. Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.6b00968
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.
