The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH3NH3PbI3
Abstract
Inorganic-organic hybrid perovskites are a new family of solar cell materials, which have recently been used to make solar cells with efficiency approaching 20%. Here, we report the unique defect chemistry of the prototype material, CH3NH3PbI3, based on first-principles calculation. We found that both the Pb cations and I anions in this material exhibit strong covalency as characterized by the formation of Pb dimers and I trimers with strong covalent bonds at some of the intrinsic defects. The Pb dimers and I trimers are only stabilized in a particular charge state with significantly lowered energy, which leads to deep charge-state transition levels within the band gap, in contradiction to a recent proposal that this system has only shallow intrinsic defects. Our results show that, in order to prevent the deep-level defects from being effective recombination centers, the equilibrium carrier concentrations should be controlled so that the Fermi energy is about 0.3 eV away from the band edges. Beyond this range, according to a Shockley-Read-Hall analysis, the non-equilibrium carrier lifetime will be strongly affected by the concentration of I vacancies and the anti-site defects with I occupying a CH3NH3 site.
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
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
Stranks, S. D., Eperon, G. E., Grancini, G., Menelaou, C., Alcocer, M. J. P., Leijtens, T., Herz, L. M., Petrozza, A., & Snaith, H. J. (2013) · Science · doi:10.1126/science.1243982 · Cited by 10,413
Cited by
Nedelcu, G., Protesescu, L., Yakunin, S., Bodnarchuk, M. I., Grotevent, M. J., & Kovalenko, M. V. (2015) · Nano Letters · doi:10.1021/acs.nanolett.5b02404 · Cited by 2,356
Maximizing and stabilizing luminescence from halide perovskites with potassium passivation
Abdi-Jalebi, M., Andaji-Garmaroudi, Z., Cacovich, S., Stavrakas, C., Philippe, B., Richter, J. M., Alsari, M., Booker, E. P., Hutter, E. M., Pearson, A. J., et al. (2018) · Nature · doi:10.1038/nature25989 · Cited by 1,734
Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation
Azpiroz, J. M., Mosconi, E., Bisquert, J., & De Angelis, F. (2015) · Energy & Environmental Science · doi:10.1039/c5ee01265a · Cited by 1,644
Brenner, T. M., Egger, D. A., Kronik, L., Hodes, G., & Cahen, D. (2016) · Nature Reviews Materials · doi:10.1038/natrevmats.2015.7 · Cited by 1,557
Halide perovskite materials for solar cells: a theoretical review
Yin, W.-J., Yang, J.-H., Kang, J., Yan, Y., & Wei, S.-H. (2015) · Journal of Materials Chemistry A · doi:10.1039/c4ta05033a · Cited by 1,437
High Defect Tolerance in Lead Halide Perovskite CsPbBr3
Kang, J., & Wang, L.-W. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b02800 · Cited by 1,305
Rational molecular passivation for high-performance perovskite light-emitting diodes
Xu, W., Hu, Q., Bai, S., Bao, C., Miao, Y., Yuan, Z., Borzda, T., Barker, A. J., Tyukalova, E., Hu, Z., et al. (2019) · Nature Photonics · doi:10.1038/s41566-019-0390-x · Cited by 1,240
Recent Progresses on Defect Passivation toward Efficient Perovskite Solar Cells
Gao, F., Zhao, Y., Zhang, X., & You, J. (2020) · Advanced Energy Materials · doi:10.1002/aenm.201902650 · Cited by 782
Hao, F., Stoumpos, C. C., Guo, P., Zhou, N., Marks, T. J., Chang, R. P. H., & Kanatzidis, M. G. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b06658 · Cited by 759
2D perovskite stabilized phase-pure formamidinium perovskite solar cells
Lee, J.-W., Dai, Z., Han, T.-H., Choi, C., Chang, S.-Y., Lee, S.-J., De Marco, N., Zhao, H., Sun, P., Huang, Y., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-05454-4 · Cited by 746
Causes and Solutions of Recombination in Perovskite Solar Cells
Chen, J., & Park, N. (2019) · Advanced Materials · doi:10.1002/adma.201803019 · Cited by 733
Iodine chemistry determines the defect tolerance of lead-halide perovskites
Meggiolaro, D., Motti, S. G., Mosconi, E., Barker, A. J., Ball, J., Andrea Riccardo Perini, C., Deschler, F., Petrozza, A., & De Angelis, F. (2018) · Energy & Environmental Science · doi:10.1039/c8ee00124c · Cited by 674
Self‐Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
Walsh, A., Scanlon, D. O., Chen, S., Gong, X. G., & Wei, S. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201409740 · Cited by 621
Ye, S., Rao, H., Zhao, Z., Zhang, L., Bao, H., Sun, W., Li, Y., Gu, F., Wang, J., Liu, Z., et al. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b01439 · Cited by 401
Thermodynamic Stability and Defect Chemistry of Bismuth‐Based Lead‐Free Double Perovskites
Xiao, Z., Meng, W., Wang, J., & Yan, Y. (2016) · ChemSusChem · doi:10.1002/cssc.201600771 · Cited by 391
Tailoring passivators for highly efficient and stable perovskite solar cells
Zhang, H., Pfeifer, L., Zakeeruddin, S. M., Chu, J., & Grätzel, M. (2023) · Nature Reviews Chemistry · doi:10.1038/s41570-023-00510-0 · Cited by 386
Halide-Dependent Electronic Structure of Organolead Perovskite Materials
Buin, A., Comin, R., Xu, J., Ip, A. H., & Sargent, E. H. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b01909 · Cited by 375
Photovoltaic Performance of Perovskite Solar Cells with Different Grain Sizes
Kim, H. D., Ohkita, H., Benten, H., & Ito, S. (2016) · Advanced Materials · doi:10.1002/adma.201504144 · Cited by 355
Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials
Xiao, Z., & Yan, Y. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201701136 · Cited by 344
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH 3 NH 3 PbI 3 *
Zhang, Y.-Y., Chen, S., Xu, P., Xiang, H., Gong, X.-G., Walsh, A., & Wei, S.-H. (2018) · Chinese Physics Letters · doi:10.1088/0256-307x/35/3/036104 · Cited by 268
Ran, J., Wang, B., Wu, Y., Liu, D., Mora Perez, C., Vasenko, A. S., & Prezhdo, O. V. (2023) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.3c01231 · Cited by 51
Metadata
- Authors
- Agiorgousis, M. L., Sun, Y.-Y., Zeng, H., & Zhang, S.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-10-03
- Volume
- 136
- Issue
- 41
- Pages
- 14570-14575
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2032361405
- Cited by
- 564
- References
- 2
- FWCI
- 21.58
- 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.
