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Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment
Open accessAbstract
Room-temperature films of black-phase cesium lead iodide (CsPbI 3 ) are widely thought to be trapped in a cubic perovskite polymorph. Here, we challenge this assumption. We present structural refinement of room-temperature black-phase CsPbI 3 in an orthorhombic polymorph. We demonstrate that this polymorph is adopted by both powders and thin films of black-phase CsPbI 3, fabricated either by high- or low-temperature processes. We perform electronic band structure calculations for the orthorhombic polymorph and find agreement with experimental data and close similarities with orthorhombic methylammonium lead iodide. We investigate the structural transitions and thermodynamic stability of the various polymorphs of CsPbI 3 and show that the orthorhombic polymorph is the most stable among its other perovskite polymorphs, but it remains less stable than the yellow nonperovskite polymorph.
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Cites
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
Ambipolar solution-processed hybrid perovskite phototransistors
Li, F., Ma, C., Wang, H., Hu, W., Yu, W., Sheikh, A. D., & Wu, T. (2015) · Nature Communications · doi:10.1038/ncomms9238 · Cited by 629
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Zhou, Y., & Zhao, Y. (2019) · Energy & Environmental Science · doi:10.1039/c8ee03559h · Cited by 784
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Lin, Y.-H., Sakai, N., Da, P., Wu, J., Sansom, H. C., Ramadan, A. J., Mahesh, S., Liu, J., Oliver, R. D. J., Lim, J., et al. (2020) · Science · doi:10.1126/science.aba1628 · Cited by 666
Self-citationJinnouchi, R., Lahnsteiner, J., Karsai, F., Kresse, G., & Bokdam, M. (2019) · Physical Review Letters · doi:10.1103/physrevlett.122.225701 · Cited by 635
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Tai, Q., Tang, K.-C., & Yan, F. (2019) · Energy & Environmental Science · doi:10.1039/c9ee01479a · Cited by 528
Metadata
- Authors
- Sutton, R. J., Filip, M. R., Haghighirad, A. A., Sakai, N., Wenger, B., Giustino, F., & Snaith, H. J.
- Venue
- ACS Energy Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-06-22
- Volume
- 3
- Issue
- 8
- Pages
- 1787-1794
- ISSN
- 2380-8195 (ISSN-L)
- OpenAlex
- W2809524788
- Cited by
- 605
- References
- 2
- FWCI
- 24.56
- Type
- journal article
- Language
- en
- Open access
- green
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- Sutton, R. J., Filip, M. R., Haghighirad, A. A., Sakai, N., Wenger, B., Giustino, F., & Snaith, H. J. (2018). Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment. ACS Energy Letters. https://doi.org/10.1021/acsenergylett.8b00672
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