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Thermodynamic Origin of Photoinstability in the CH3NH3Pb(I1–xBrx)3 Hybrid Halide Perovskite Alloy
Open accessAbstract
The formation of solid-solutions of iodide, bromide, and chloride provides the means to control the structure, band gap, and stability of hybrid halide perovskite semiconductors for photovoltaic applications. We report a computational investigation of the CH3NH3PbI3/CH3NH3PbBr3 alloy from density functional theory with a thermodynamic analysis performed within the generalized quasi-chemical approximation. We construct the phase diagram and identify a large miscibility gap, with a critical temperature of 343 K. The observed photoinstability in some mixed-halide solar cells is explained by the thermodynamics of alloy formation, where an initially homogeneous solution is subject to spinodal decomposition with I and Br-rich phases, which is further complicated by a wide metastable region defined by the binodal line.
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Projector augmented-wave method
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Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites
Bakulin, A. A., Selig, O., Bakker, H. J., Rezus, Y. L. A., Müller, C., Glaser, T., Lovrincic, R., Sun, Z., Chen, Z., Walsh, A., et al. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b01555 · Cited by 372
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Metal halide perovskites for light-emitting diodes
Liu, X.-K., Xu, W., Bai, S., Jin, Y., Wang, J., Friend, R. H., & Gao, F. (2021) · Nature Materials · doi:10.1038/s41563-020-0784-7 · Cited by 1,515
Origin of Reversible Photoinduced Phase Separation in Hybrid Perovskites
Bischak, C. G., Hetherington, C. L., Wu, H., Aloni, S., Ogletree, D. F., Limmer, D. T., & Ginsberg, N. S. (2017) · Nano Letters · doi:10.1021/acs.nanolett.6b04453 · Cited by 745
Progress on Perovskite Materials and Solar Cells with Mixed Cations and Halide Anions
Ono, L. K., Juarez-Perez, E. J., & Qi, Y. (2017) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.7b06001 · Cited by 593
High-performance quasi-2D perovskite light-emitting diodes: from materials to devices
Zhang, L., Sun, C., He, T., Jiang, Y., Wei, J., Huang, Y., & Yuan, M. (2021) · Light: Science & Applications · doi:10.1038/s41377-021-00501-0 · Cited by 522
Mixed halide perovskites for spectrally stable and high-efficiency blue light-emitting diodes
Karlsson, M., Yi, Z., Reichert, S., Luo, X., Lin, W., Zhang, Z., Bao, C., Zhang, R., Bai, S., Zheng, G., et al. (2021) · Nature Communications · doi:10.1038/s41467-020-20582-6 · Cited by 494
Metadata
- Authors
- Brivio, F., Caetano, C., & Walsh, A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-03-09
- Volume
- 7
- Issue
- 6
- Pages
- 1083-1087
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2296189398
- Cited by
- 412
- References
- 5
- FWCI
- 16.31
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Brivio, F., Caetano, C., & Walsh, A. (2016). Thermodynamic Origin of Photoinstability in the CH3NH3Pb(I1–xBrx)3 Hybrid Halide Perovskite Alloy. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.6b00226
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