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First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics
Abstract
Methylammonium lead iodide perovskite, CH 3 NH 3 PbI 3, has attracted particular attention because of its fast increase in efficiency as solid-state solar cells. We performed first-principles calculations with the nonlocal van der Waals (vdW) correlation to investigate the crystal structures and electronic and optical properties of CH 3 NH 3 PbI 3 . The calculated results show that the distribution of methylammonium ions, which further changes the vdW interaction and hydrogen bonds of organic and inorganic matrixes, plays a vital role in both the geometry stability and the electronic structure. The vdW correlation is critical to provide appropriate descriptions of the interaction between the organic and the inorganic parts. The phase transformation from orthorhombic to tetragonal phase causes the decrease of the band gap and the red shift of the optical absorption coefficient.
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Cites
Kim, H.-S., Lee, C.-R., Im, J.-H., Lee, K.-B., Moehl, T., Marchioro, A., Moon, S.-J., Humphry-Baker, R., Yum, J.-H., Moser, J. E., et al. (2012) · Scientific Reports · doi:10.1038/srep00591 · Cited by 8,092
Cited by
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Chen, J., & Park, N. (2019) · Advanced Materials · doi:10.1002/adma.201803019 · Cited by 733
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
Frontiers, opportunities, and challenges in perovskite solar cells: A critical review
Ansari, M. I. H., Qurashi, A., & Nazeeruddin, M. K. (2018) · Journal of Photochemistry and Photobiology C: Photochemistry Reviews · doi:10.1016/j.jphotochemrev.2017.11.002 · Cited by 485
Liu, S., Zheng, F., Koocher, N. Z., Takenaka, H., Wang, F., & Rappe, A. M. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/jz502666j · Cited by 331
Quarti, C., Mosconi, E., & De Angelis, F. (2014) · Chemistry of Materials · doi:10.1021/cm5032046 · Cited by 313
Metadata
- Authors
- Geng, W., Zhang, L., Zhang, Y.-N., Lau, W.-M., & Liu, L.-M.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-08-14
- Volume
- 118
- Issue
- 34
- Pages
- 19565-19571
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2325406175
- Cited by
- 244
- References
- 1
- FWCI
- 14.68
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Geng, W., Zhang, L., Zhang, Y.-N., Lau, W.-M., & Liu, L.-M. (2014). First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp504951h
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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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