Journal
NEW JOURNAL OF PHYSICS
Volume 15, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/15/10/105026
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Funding
- Catalysis for Sustainable Energy (CASE) initiative
- Danish Ministry of Science, Technology and Innovation
- Center on Nanostructuring for the Efficient Energy Conversion (CNEEC) at Stanford University
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001060]
- Spanish Ministry of Economy and Competitiveness [FIS2009-07083, FIS2010-21282-C02-01, FIS2012-30996]
- Ramon y Cajal [RYC-2011-07782]
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Direct production of hydrogen from water and sunlight requires stable and abundantly available semiconductors with well positioned band edges relative to the water red-ox potentials. We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden-Popper phase of the layered perovskite structure. Based on screening criteria for the stability, bandgaps and band edge positions, we suggest 20 new materials for the light harvesting photo-electrode of a one-photon water splitting device and 5 anode materials for a two-photon device with silicon as photo-cathode. In addition, we explore a simple rule relating the bandgap of the perovskite to the number of octahedra in the layered structure and the B-metal ion. Finally, the quality of the GLLB-SC potential used to obtain the bandgaps, including the derivative discontinuity, is validated against G(0)W(0)@ LDA gaps for 20 previously identified oxides and oxynitrides in the cubic perovskite structure.
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