SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 21: Materials for Storage and Conversion of Energy: Energy Conversion

MM 21.4: Vortrag

Dienstag, 28. März 2023, 15:00–15:15, SCH A 215

Photocatalytic water splitting from Koopmans spectral functionals: The case of TiO₂ polymorphs — •Marija Stojkovic¹, Edward Linscott¹, and Nicola Marzari^1,2 — ¹Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland — ²Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

Photocatalytic water splitting has drawn 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, estimating both of these properties is a challenging task for standard DFT functionals. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase and brookite, demonstrating the advantage of orbital-density dependent functionals for predicting the spectral properties of materials.