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MM: Fachverband Metall- und Materialphysik

MM 46: Materials for Energy Storage and Conversion - Electronic Properties

MM 46.4: Vortrag

Mittwoch, 18. März 2020, 18:00–18:15, IFW D

Phase Stability Diagrams of Group 6 Magnéli Oxides and Their Implications for Photon-Assisted Applications — •Yun-Jae Lee, Taehun Lee, and Aloysius Soon — Department of Materials Science & Engineering and Center for Artificial Synesthesia Materials Discovery, Yonsei University, Seoul 03722, Republic of Korea

Controlling the stoichiometry and metastability in functional oxides is often the key to enhancing their performance for a range of important oxide-based technological applications. In this work, using the recently developed metaGGA, SCAN+rVV10, and hybrid density-functional theory calculations, we study both stoichiometric and sub-stoichiometric (Magnéli) oxides of tungsten and molybdenum, focusing on their structural parameters, growth thermodynamics, and electronic structure for targeted photo-related applications. We report that the sub-stoichiometric Magnéli phases of tungsten oxides (namely, W₅O₁₄ and W₁₈O₄₉) are found to be stable under both gas- and solution-based synthesis environment, while the sub-stoichiometric Magnéli phases of molybdenum oxides (namely, Mo₉O₂₆, Mo₅O₁₄, and Mo₄O₁₁) prefer to form only under gas-phase synthesis. We highlight how these n-doped sub-stoichiometric Magnéli heavy-metal oxides are indeed choice candidate materials for solar water splitting (within the Z-scheme) and as interfacial hole transport layers for the next-generation photodevices.