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

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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. 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.
Original languageEnglish
JournalMaterials Research Society Symposium Proceedings
Volume1523
Pages (from-to)18-23
Number of pages6
ISSN0272-9172
DOIs
Publication statusPublished - 2013
Event2012 MRS Fall Meeting & Exhibit - Hynes Convention Center, Boston, MA, United States
Duration: 25 Nov 201230 Nov 2012
http://www.mrs.org/fall2012/

Conference

Conference2012 MRS Fall Meeting & Exhibit
LocationHynes Convention Center
Country/TerritoryUnited States
CityBoston, MA
Period25/11/201230/11/2012
Internet address

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