The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-Principles Study
Abstract
Methylammonium lead iodide perovskite, CH 3 NH 3 PbI 3 (MAPbI 3 ), has made great progress in its efficiency as used in solid-state solar cells during recent years. Meanwhile, the degradation of its performance in moisture has attracted great attention, but the specific mechanism is not yet fully established. The water effects on the detailed structure and properties of the perovskite CH 3 NH 3 PbI 3 have been carefully explored based on first-principles calculations. The results reveal that the water adsorption energy on the CH 3 NH 3 PbI 3 (001) surface is ∼0.30 eV, while the water can easily penetrate into the surface in the form of molecular state owing to the huge interspace of CH 3 NH 3 PbI 3, which can further corrode down the whole structure gradually. More importantly, the deformation of the structure greatly affects the electronic structure, which decreases the optical absorption. Such work paves an important way to understand the initial degradation progress of the perovskite structure under the humidity condition, which should help to optimize the structure to prevent the penetration of water in the system.
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Cites
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
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Cited by
Wang, F., Geng, W., Zhou, Y., Fang, H., Tong, C., Loi, M. A., Liu, L., & Zhao, N. (2016) · Advanced Materials · doi:10.1002/adma.201603062 · Cited by 624
Self-citationTrapped charge-driven degradation of perovskite solar cells
Ahn, N., Kwak, K., Jang, M. S., Yoon, H., Lee, B. Y., Lee, J.-K., Pikhitsa, P. V., Byun, J., & Choi, M. (2016) · Nature Communications · doi:10.1038/ncomms13422 · Cited by 606
Impact of H2O on organic–inorganic hybrid perovskite solar cells
Huang, J., Tan, S., Lund, P. D., & Zhou, H. (2017) · Energy & Environmental Science · doi:10.1039/c7ee01674c · Cited by 489
Electronic Traps and Phase Segregation in Lead Mixed-Halide Perovskite
Knight, A. J., Wright, A. D., Patel, J. B., McMeekin, D. P., Snaith, H. J., Johnston, M. B., & Herz, L. M. (2019) · ACS Energy Letters · doi:10.1021/acsenergylett.8b02002 · Cited by 313
Yan, L., Huang, H., Cui, P., Du, S., Lan, Z., Yang, Y., Qu, S., Wang, X., Zhang, Q., Liu, B., et al. (2023) · Nature Energy · doi:10.1038/s41560-023-01358-w · Cited by 279
Metadata
- Authors
- Tong, C.-J., Geng, W., Tang, Z.-K., Yam, C.-Y., Fan, X.-L., Liu, J., Lau, W.-M., & Liu, L.-M.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-08-10
- Volume
- 6
- Issue
- 16
- Pages
- 3289-3295
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2302931507
- Cited by
- 198
- References
- 2
- FWCI
- 11.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tong, C.-J., Geng, W., Tang, Z.-K., Yam, C.-Y., Fan, X.-L., Liu, J., Lau, W.-M., & Liu, L.-M. (2015). Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-Principles Study. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.5b01544
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