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Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
Open accessAbstract
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab initio molecular dynamics. We investigate the temperature and static electric field dependence of the equilibrium ferroelectric (molecular) domain structure and resulting polarisability. A rich domain structure of twinned molecular dipoles is observed, strongly varying as a function of temperature and applied electric field. We propose that the internal electrical fields associated with microscopic polarisation domains contribute to hysteretic anomalies in the current-voltage response of hybrid organic-inorganic perovskite solar cells due to variations in electron-hole recombination in the bulk.
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Cited by
Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation
Azpiroz, J. M., Mosconi, E., Bisquert, J., & De Angelis, F. (2015) · Energy & Environmental Science · doi:10.1039/c5ee01265a · Cited by 1,644
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
Tress, W., Marinova, N., Moehl, T., Zakeeruddin, S. M., Nazeeruddin, M. K., & Grätzel, M. (2015) · Energy & Environmental Science · doi:10.1039/c4ee03664f · Cited by 1,381
Ahmadi, M., Wu, T., & Hu, B. (2017) · Advanced Materials · doi:10.1002/adma.201605242 · Cited by 820
Lead iodide perovskite light-emitting field-effect transistor
Chin, X. Y., Cortecchia, D., Yin, J., Bruno, A., & Soci, C. (2015) · Nature Communications · doi:10.1038/ncomms8383 · Cited by 767
Metadata
- Authors
- Frost, J. M., Butler, K. T., & Walsh, A.
- Venue
- APL MATERIALS
- Publisher
- AIP Publishing
- Published
- 2014-07-21
- Volume
- 2
- Issue
- 8
- ISSN
- 2166-532X (ISSN-L)
- OpenAlex
- W1968153078
- Cited by
- 549
- References
- 0
- FWCI
- 50.59
- Type
- journal article
- Language
- en
- Open access
- gold
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- Frost, J. M., Butler, K. T., & Walsh, A. (2014). Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells. APL MATERIALS. https://doi.org/10.1063/1.4890246
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