Marija Stojkovic^1*, Edward Linscott^2,3*, Nicola Marzari^1,2,3*

1 Theory and Simulations of Materials (THEOS), École Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne, Switzerland

2 Center for Scientific Computing, Theory and Data, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland

3 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen PSI, Switzerland

* Corresponding authors emails: marija.stojkovic@epfl.ch, edward.linscott@psi.ch, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:kc-0t [version v1]

Publication date: Dec 23, 2024

How to cite this record

Marija Stojkovic, Edward Linscott, Nicola Marzari, Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO₂ polymorphs, Materials Cloud Archive 2024.209 (2024), https://doi.org/10.24435/materialscloud:kc-0t

Description

Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising photocatalysts, due to its suitable band gap and band-edge positions. However, predicting both of these properties is a challenging task for existing computational methods. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase, and brookite TiO₂ using a computationally efficient workflow that only requires (a) a DFT calculation of the photocatalyst/vacuum interface and (b) a Koopmans spectral functional calculation of the bulk photocatalyst. The success of this approach for TiO₂ suggests that this strategy could be deployed for assessing the suitability of novel photocatalyst candidates. This record contains for each polymorph: (a) a calculation of a slab; (b) KI and pKIPZ band structure calculation of the bulk system.

Materials Cloud sections using this data

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Keywords

photocatalysis water splitting Koopmans spectral functionals orbital density dependent functionals electronic structure MARVEL/P4