The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.
Self-consistent relativistic band structure of theCH3NH3PbI3perovskite
Open accessAbstract
The electronic structure and properties of the orthorhombic phase of the $\mathrm{CH}{}_{3}\mathrm{NH}{}_{3}\mathrm{PbI}{}_{3}$ perovskite are computed with density functional theory. The structure, optimized using a van der Waals functional, reproduces closely the unit cell volume. The experimental band gap is reproduced accurately by combining spin-orbit effects and a hybrid functional in which the fraction of exact exchange is tuned self-consistently to the optical dielectric constant. Including spin-orbit coupling strongly reduces the anisotropy of the effective mass tensor, predicting a low electron effective mass in all crystal directions. The computed binding energy of the unrelaxed exciton agrees with experimental data, and the values found imply a fast exciton dissociation at ambient temperature. Also polaron masses for the separated carriers are estimated. The values of all these parameters agree with recent indications that fast dynamics and large carrier diffusion lengths are key in the high photovoltaic efficiencies shown by these materials.
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
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
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
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
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
Rationale for mixing exact exchange with density functional approximations
Perdew, J. P., Ernzerhof, M., & Burke, K. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472933 · Cited by 6,629
Cited by
Protesescu, L., Yakunin, S., Bodnarchuk, M. I., Krieg, F., Caputo, R., Hendon, C. H., Yang, R. X., Walsh, A., & Kovalenko, M. V. (2015) · Nano Letters · doi:10.1021/nl5048779 · Cited by 9,209
Miyata, A., Mitioglu, A., Plochocka, P., Portugall, O., Wang, J. T.-W., Stranks, S. D., Snaith, H. J., & Nicholas, R. J. (2015) · Nature Physics · doi:10.1038/nphys3357 · Cited by 2,085
Quantum‐mechanical condensed matter simulations with CRYSTAL
Dovesi, R., Erba, A., Orlando, R., Zicovich‐Wilson, C. M., Civalleri, B., Maschio, L., Rérat, M., Casassa, S., Baima, J., Salustro, S., et al. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1360 · Cited by 1,734
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
Quantum and Dielectric Confinement Effects in Lower-Dimensional Hybrid Perovskite Semiconductors
Katan, C., Mercier, N., & Even, J. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00417 · Cited by 864
Galkowski, K., Mitioglu, A., Miyata, A., Plochocka, P., Portugall, O., Eperon, G. E., Wang, J. T.-W., Stergiopoulos, T., Stranks, S. D., Snaith, H. J., et al. (2016) · Energy & Environmental Science · doi:10.1039/c5ee03435c · Cited by 768
Price, M. B., Butkus, J., Jellicoe, T. C., Sadhanala, A., Briane, A., Halpert, J. E., Broch, K., Hodgkiss, J. M., Friend, R. H., & Deschler, F. (2015) · Nature Communications · doi:10.1038/ncomms9420 · Cited by 704
Tress, W. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201602358 · Cited by 601
Yettapu, G. R., Talukdar, D., Sarkar, S., Swarnkar, A., Nag, A., Ghosh, P., & Mandal, P. (2016) · Nano Letters · doi:10.1021/acs.nanolett.6b01168 · Cited by 594
Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3
Zheng, F., Tan, L. Z., Liu, S., & Rappe, A. M. (2015) · Nano Letters · doi:10.1021/acs.nanolett.5b01854 · Cited by 507
Excitons in Metal‐Halide Perovskites
Baranowski, M., & Plochocka, P. (2020) · Advanced Energy Materials · doi:10.1002/aenm.201903659 · Cited by 425
Optical Properties of Photovoltaic Organic–Inorganic Lead Halide Perovskites
Green, M. A., Jiang, Y., Soufiani, A. M., & Ho-Baillie, A. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b01865 · Cited by 414
Shirayama, M., Kadowaki, H., Miyadera, T., Sugita, T., Tamakoshi, M., Kato, M., Fujiseki, T., Murata, D., Hara, S., Murakami, T. N., et al. (2016) · Physical Review Applied · doi:10.1103/physrevapplied.5.014012 · Cited by 400
Optical phonons in methylammonium lead halide perovskites and implications for charge transport
Sendner, M., Nayak, P. K., Egger, D. A., Beck, S., Müller, C., Epding, B., Kowalsky, W., Kronik, L., Snaith, H. J., Pucci, A., et al. (2016) · Materials Horizons · doi:10.1039/c6mh00275g · Cited by 403
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
Hybrid Organic–Inorganic Perovskites on the Move
Egger, D. A., Rappe, A. M., & Kronik, L. (2016) · Accounts of Chemical Research · doi:10.1021/acs.accounts.5b00540 · Cited by 356
Quarti, C., Mosconi, E., & De Angelis, F. (2014) · Chemistry of Materials · doi:10.1021/cm5032046 · Cited by 313
Neukirch, A. J., Nie, W., Blancon, J.-C., Appavoo, K., Tsai, H., Sfeir, M. Y., Katan, C., Pedesseau, L., Even, J., Crochet, J. J., et al. (2016) · Nano Letters · doi:10.1021/acs.nanolett.6b01218 · Cited by 299
Exciton localization in solution-processed organolead trihalide perovskites
He, H., Yu, Q., Li, H., Li, J., Si, J., Jin, Y., Wang, N., Wang, J., He, J., Wang, X., et al. (2016) · Nature Communications · doi:10.1038/ncomms10896 · Cited by 263
Dielectric and ferroic properties of metal halide perovskites
Wilson, J. N., Frost, J. M., Wallace, S. K., & Walsh, A. (2019) · APL Materials · doi:10.1063/1.5079633 · Cited by 253
Metadata
- Authors
- Menéndez-Proupin, E., Palacios, P., Wahnón, P., & Conesa, J. C.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2014-07-24
- Volume
- 90
- Issue
- 4
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1974682559
- Cited by
- 282
- References
- 46
- FWCI
- 19.46
- Type
- journal article
- Language
- en
- Open access
- bronze
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.
