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First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites
Open accessAbstract
Abstract The electronic properties of ABX 3 type compounds in the cubic phase are systematically studied using the first-principles calculations. The chemical trend of their properties as A or B or X varies is fully investigated. The optical properties of the ABX 3 compounds are also investigated. Our calculations show that taking into account the spin–orbit coupling effect is crucial for predicting the accurate band gap of these halide perovskites. We predict that CH 3 NH 3 SnBr 3 is a promising material for solar cells absorber with a perfect band gap and good optical absorption.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Cited by
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
Self-citationHalide-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
Device simulation of lead-free CH 3 NH 3 SnI 3 perovskite solar cells with high efficiency
Du, H.-J., Wang, W.-C., & Zhu, J.-Z. (2016) · Chinese Physics B · doi:10.1088/1674-1056/25/10/108802 · Cited by 371
Origin of the Size-Dependent Stokes Shift in CsPbBr 3 Perovskite Nanocrystals
Brennan, M. C., Herr, J. E., Nguyen-Beck, T. S., Zinna, J., Draguta, S., Rouvimov, S., Parkhill, J., & Kuno, M. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05683 · Cited by 326
Metadata
- Authors
- Lang, L., Yang, J.-H., Liu, H.-R., Xiang, H. J., & Gong, X. G.
- Venue
- Physics Letters A
- Publisher
- Elsevier BV
- Published
- 2014-01
- Volume
- 378
- Issue
- 3
- Pages
- 290-293
- ISSN
- 0375-9601 (ISSN-L)
- OpenAlex
- W2151649783
- Cited by
- 310
- References
- 1
- FWCI
- 9.39
- Type
- journal article
- Language
- en
- Open access
- green
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- Lang, L., Yang, J.-H., Liu, H.-R., Xiang, H. J., & Gong, X. G. (2014). First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites. Physics Letters A. https://doi.org/10.1016/j.physleta.2013.11.018
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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