DOI: 10.1557/opl.2013.450. Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

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

10.1557/opl.2013.450

Crossref journal-article

Springer Science and Business Media LLC

MRS Proceedings (297)

Abstract

ABSTRACTComputational 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.

Bibliography

Castelli, I. E., Thygesen, K. S., & Jacobsen, K. W. (2013). Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting. MRS Proceedings, 1523.

Authors 3

Ivano E. Castelli (first)
Kristian S. Thygesen (additional)
Karsten W. Jacobsen (additional)

References 19 Referenced 13

10.1149/1.2131419
10.1103/PhysRevA.51.1944
15. Materials Project - A Materials Genome Approach, http://materialsproject.org/
10.1103/PhysRevB.59.7413
10. Berger R.F. and Neaton J.B. , arXiv:1209.2187
9. Song Z.W. , and Liu B.G. , arXiv:1210.5981
10.1038/27167
10.1039/C2EE23482C
19. Castelli I.E. , Thygesen K.S. and Jacobsen K.W. , in preparation.
10.1103/PhysRevB.83.235301
{'key': 'S1946427413004508_ref12', 'first-page': '253202', 'volume': '22', 'author': 'Enkovaara', 'year': '2010', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Enkovaara (2010)
10.1039/c2ee22341d
10.1021/jp202765c
10.1039/c1ee02056k
10.1039/C1EE02717D
10.1103/PhysRevB.71.035109
14. ICSD database, http://www.fiz-karlsruhe.de/icsd_web.htm
10.1103/PhysRevB.84.014103
{'key': 'S1946427413004508_ref5', 'first-page': '108', 'author': 'd’Avezac', 'year': '2012', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by d’Avezac (2012)

Dates

Type	When
Created	12 years, 4 months ago (April 19, 2013, 5:27 a.m.)
Deposited	4 years, 5 months ago (Feb. 24, 2021, 3:55 p.m.)
Indexed	1 year, 9 months ago (Nov. 20, 2023, 7:56 a.m.)
Issued	12 years, 7 months ago (Jan. 1, 2013)
Published	12 years, 7 months ago (Jan. 1, 2013)
Published Online	12 years, 5 months ago (March 22, 2013)
Published Print	12 years, 7 months ago (Jan. 1, 2013)

Funders 0

None

BibTeX

@article{Castelli_2013, title={Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting}, volume={1523}, ISSN={1946-4274}, url={http://dx.doi.org/10.1557/opl.2013.450}, DOI={10.1557/opl.2013.450}, journal={MRS Proceedings}, publisher={Springer Science and Business Media LLC}, author={Castelli, Ivano E. and Thygesen, Kristian S. and Jacobsen, Karsten W.}, year={2013} }

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