The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Computational screening of perovskite metal oxides for optimal solar light capture
Abstract
One of the possible solutions to the world's rapidly increasing energy demand is the development of new photoelectrochemical cells with improved light absorption. This requires development of semiconductor materials which have appropriate bandgaps to absorb a large part of the solar spectrum at the same time as being stable in aqueous environments. Here we demonstrate an efficient, computational screening of relevant oxide and oxynitride materials based on electronic structure calculations resulting in the reduction of a vast space of 5400 different materials to only 15 promising candidates. The screening is based on an efficient and reliable way of calculating semiconductor band gaps. The outcome of the screening includes all already known successful materials of the types investigated plus some new ones which warrant further experimental investigation.
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Cites
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Cited by
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
Xie, T., & Grossman, J. C. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.145301 · Cited by 2,828
WIEN2k: An APW+lo program for calculating the properties of solids
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5143061 · Cited by 2,696
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Semiconducting materials for photoelectrochemical energy conversion
Sivula, K., & van de Krol, R. (2016) · Nature Reviews Materials · doi:10.1038/natrevmats.2015.10 · Cited by 1,645
Metadata
- Authors
- Castelli, I. E., Olsen, T., Datta, S., Landis, D. D., Dahl, S., Thygesen, K. S., & Jacobsen, K. W.
- Venue
- Energy Environ. Sci.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 5
- Issue
- 2
- Pages
- 5814-5819
- ISSN
- 1754-5692 (ISSN-L)
- 1754-5706
- OpenAlex
- W2000290293
- Cited by
- 432
- References
- 4
- FWCI
- 8.83
- Type
- journal article
- Language
- en
- Open access
- closed
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- Castelli, I. E., Olsen, T., Datta, S., Landis, D. D., Dahl, S., Thygesen, K. S., & Jacobsen, K. W. (2012). Computational screening of perovskite metal oxides for optimal solar light capture. Energy Environ. Sci. https://doi.org/10.1039/c1ee02717d
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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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