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Cited by 1,081

The DOI matches its Crossref record; 66 of the 66 references it cites were found in a registry or an index.

Steric engineering of metal-halide perovskites with tunable optical band gaps

Open access
Filip, Marina R., Eperon, Giles E., Snaith, Henry J., Giustino, Feliciano·2014·Nature Communications
DOI 10.1038/ncomms6757
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Abstract

Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite absorbers is the possibility of tailoring their properties by changing the elemental composition through the chemical precursors. In this context, rational in silico design represents a powerful tool for mapping the vast materials landscape and accelerating discovery. Here we show that the optical band gap of metal-halide perovskites, a key design parameter for solar cells, strongly correlates with a simple structural feature, the largest metal–halide–metal bond angle. Using this descriptor we suggest continuous tunability of the optical gap from the mid-infrared to the visible. Precise band gap engineering is achieved by controlling the bond angles through the steric size of the molecular cation. On the basis of these design principles we predict novel low-gap perovskites for optimum photovoltaic efficiency, and we demonstrate the concept of band gap modulation by synthesising and characterising novel mixed-cation perovskites. The performance of solar cells based on metal-halide perovskites has improved rapidly in recent years. First principles calculations and experiments performed by Filip et al.suggest new routes to controlling the band gap of these materials, which could enable further improvements in their performance.

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Metadata

Authors
Filip, M. R., Eperon, G. E., Snaith, H. J., & Giustino, F.
Venue
Nature Communications
Publisher
Springer Science and Business Media LLC
Published
2014-12-15
Volume
5
Issue
1
Pages
5757-5757
ISSN
2041-1723 (ISSN-L)
DOI
10.1038/ncomms6757
OpenAlex
W2013152100
Cited by
1,081
References
66
FWCI
38.03
Type
journal article
Language
en
Open access
bronze

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