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Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

Published online by Cambridge University Press:  22 March 2013

Ivano E. Castelli
Affiliation:
Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Kongens Lyngby, DK-2800, Denmark.
Kristian S. Thygesen
Affiliation:
Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Kongens Lyngby, DK-2800, Denmark.
Karsten W. Jacobsen
Affiliation:
Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Kongens Lyngby, DK-2800, Denmark.
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Abstract

Computational screening is becoming increasingly useful in the search for new materials. We are interested in the design of new semiconductors to be used for light harvesting in a photoelectrochemical cell. In the present paper, we study the double perovskite structures obtained by combining 46 stable cubic perovskites which was found to have a finite bandgap in a previous screening-study.1 The four-metal double perovskite space is too large to be investigated completely. For this reason we propose a method for combining different metals to obtain a desired bandgap. We derive some bandgap design rules on how to combine two cubic perovskites to generate a new combination with a larger or smaller bandgap compared with the constituent structures. Those rules are based on the type of orbitals involved in the conduction bands and on the size of the two cubic bandgaps. We also see that a change in the volume has an effect on the size of the bandgap. In addition, we suggest some new candidate materials that can be used as photocatalysts in one- and two-photon water splitting devices.

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Articles
Copyright
Copyright © Materials Research Society 2013

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References

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Castelli, I.E., Thygesen, K.S. and Jacobsen, K.W., in preparation.

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