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Yttrium tantalum oxynitride multiphases as photoanodes for water oxidation

Wenping Si1*, Zahra Pourmand-Tehrania1*, Fatima Haydous1*, Nicola Marzari2*, Ivano E. Castelli3*, Daniele Pergolesi1*, Thomas Lippert1*

1 Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute, 5232 Villigen, Switzerland

2 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

3 Department of Energy Conversion and Storage, Technical University of Denmark, Fysikvej 309, DK-2800 Kongens Lyngby, Denmark

* Corresponding authors emails: wenping.si@psi.ch, zahra.pourmandtehrani@psi.ch, fatima.haydous@psi.ch, nicola.marzari@epfl.ch, ivca@dtu.dk, daniel.pergolesi@psi.ch, thomas.lippert@psi.ch
DOI10.24435/materialscloud:az-s2 [version v1]

Publication date: Nov 25, 2020

How to cite this record

Wenping Si, Zahra Pourmand-Tehrania, Fatima Haydous, Nicola Marzari, Ivano E. Castelli, Daniele Pergolesi, Thomas Lippert, Yttrium tantalum oxynitride multiphases as photoanodes for water oxidation, Materials Cloud Archive 2020.149 (2020), doi: 10.24435/materialscloud:az-s2.


Perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted bandgap and energy positions of band edges. In experiment, however, we show here that depending on processing parameters, yttrium tantalum oxynitrides exist in multiphases, including the desired perovskite YTaON2, defect fluorite YTa(O,N,o)4, and N-doped YTaO4. These multiphases have bandgaps ranging between 2.13 and 2.31 eV, all responsive to visible light. The N-doped YTaO4, perovskite main phase, and fluorite main phase derived from crystalline fergusonite oxide precursors exhibit interesting photoelectrochemical performances for water oxidation, while the defect fluorite derived from low crystallized scheelite-type oxide precursors show negligible activity. Preliminarily measurements show that loading IrOx cocatalyst on N-doped YTaO4 significantly improves its photoelectrochemical performance encouraging further studies to optimize this new material for solar fuel production.

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solar water splitting MARVEL oxynitride perovskite computational screening

Version history:

2020.149 (version v1) [This version] Nov 25, 2020 DOI10.24435/materialscloud:az-s2