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High-Throughput Screening of Lead-Free Perovskite-like Materials for Optoelectronic Applications
Abstract
We use high-throughput density functional theory calculations to screen lead-free perovskite-like materials with compositions A 2 BB′X 6, ABX 4, and A 3 B 2 X 9 for optoelectronic performance. We screen monovalent A and B′ cations from Na, K, Rb, Cs Cu, and Ag, trivalent B cations from Ga, In, and Sb, and monovalent anions from Cl, Br, and I. Our screening procedure is based on formation energy and hybrid HSE06 functional predicted bandgaps. We screened more than 480 compounds and found 10 compounds that have bandgaps in the 1.5–2.5 eV range. Of these 10 compounds, seven are new, not having been reported before. We further characterize effective masses, density of states, and absorption coefficients of these selected compounds for their suitability in optoelectronic applications. All 10 of these selected compounds are lead-free and are solution processable. These compounds pave a path forward for lead-free photovoltaics and light emission devices.
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Deschler, F., Price, M., Pathak, S., Klintberg, L. E., Jarausch, D.-D., Higler, R., Hüttner, S., Leijtens, T., Stranks, S. D., Snaith, H. J., et al. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz5005285 · Cited by 1,753
Cited by
Perovskites for Next-Generation Optical Sources
Quan, L. N., Rand, B. P., Friend, R. H., Mhaisalkar, S. G., Lee, T.-W., & Sargent, E. H. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00107 · Cited by 983
Self-citationColloidal Synthesis of Double Perovskite Cs2AgInCl6 and Mn-Doped Cs2AgInCl6 Nanocrystals
Locardi, F., Cirignano, M., Baranov, D., Dang, Z., Prato, M., Drago, F., Ferretti, M., Pinchetti, V., Fanciulli, M., Brovelli, S., et al. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b07983 · Cited by 578
Li, Z., Xu, Q., Sun, Q., Hou, Z., & Yin, W. (2019) · Advanced Functional Materials · doi:10.1002/adfm.201807280 · Cited by 233
Chen, X., Wang, C., Li, Z., Hou, Z., & Yin, W.-J. (2020) · Science China Materials · doi:10.1007/s40843-019-1255-4 · Cited by 47
Data‐Driven Investigation of the Synthesizability and Bandgap of Double Perovskite Halides
Kim, J., & Min, K. (2022) · Advanced Theory and Simulations · doi:10.1002/adts.202200068 · Cited by 14
Metadata
- Authors
- Jain, A., Voznyy, O., & Sargent, E. H.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-03-29
- Volume
- 121
- Issue
- 13
- Pages
- 7183-7187
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2596995606
- Cited by
- 180
- References
- 1
- FWCI
- 7.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- Jain, A., Voznyy, O., & Sargent, E. H. (2017). High-Throughput Screening of Lead-Free Perovskite-like Materials for Optoelectronic Applications. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.7b02221
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