The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.
Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites
Abstract
Perovskite solar cells are gaining increasing popularity due to their unprecedented rise in power conversion efficiency. However, concerns over the potential environmental impact of CH 3 NH 3 PbI 3 are stimulating experimental and theoretical searches for the replacement of lead by nontoxic elements. In this study we explore all homovalent metal ions which could substitute lead in a perovskite halide configuration by performing a systematic combinatorial search over the entire periodic table. Our screening process selects compounds based on two concurrent criteria: the stability of the compound in a perovskite structure and the band gap. Using these search criteria, we are able to reduce the number of possible compounds from 248 to 25, including 15 compounds which have not yet been proposed as semiconductors for optoelectronics. We identify Mg as a potential candidate for partial replacement of Pb and show that the band gap of hypothetical magnesium iodide perovskites is tunable over a range of 0.8 eV via the size of the A-site cation.
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
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
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
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
Detailed Balance Limit of Efficiency of p-n Junction Solar Cells
Shockley, W., & Queisser, H. J. (1961) · Journal of Applied Physics · doi:10.1063/1.1736034 · Cited by 13,258
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
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
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
Cited by
Saidi, W. A., Shadid, W., & Castelli, I. E. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0307-8 · Cited by 164
Gao, Z., Zhang, H., Mao, G., Ren, J., Chen, Z., Wu, C., Gates, I. D., Yang, W., Ding, X., & Yao, J. (2021) · Applied Surface Science · doi:10.1016/j.apsusc.2021.150916 · Cited by 101
Metadata
- Authors
- Filip, M. R., & Giustino, F.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-12-24
- Volume
- 120
- Issue
- 1
- Pages
- 166-173
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2220011543
- Cited by
- 283
- References
- 58
- FWCI
- 11.07
- 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
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites. https://app.cochat.ai/papers/10.1021/acs.jpcc.5b11845
- The paper
- Filip, M. R., & Giustino, F. (2016). Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.5b11845
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.
