Dresden 2026 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 40: Oxide Semiconductors: Transport and Spectroscopy
HL 40.3: Vortrag
Donnerstag, 12. März 2026, 10:00–10:15, POT/0251
Theoretical Description of a Photo-induced Hidden State in Bismuth Vanadate — •Philip Schwinghammer1, Verena Streibel1,2, Frederico Delgado1, Franziska S. Hegner1, Viktoria Kunzelmann1,2, Konrad Merkel1, Frank Ortmann1, Ian Sharp1,2, and David A. Egger1 — 1TUM School of Natural Sciences, Technical University of Munich, Germany — 2Walter Schottky Institute, Technical University of Munich, 85748 Garching, Germany
Bismuth Vanadate has attracted attention in recent years as a promising photoactive material and complex model system. In order to understand new experimental results which show a light-sensitive structure at room temperature, we perform a detailed analysis of the chemical bonding and impact of the exchange-correlation functional. In addition to the use of hybrid functionals, spin-orbit coupling (SOC) stabilizes the experimentally observed monoclinic structure over its high-symmetry tetragonal counterpart. The physical mechanism behind the stabilization is explained through the increase of both covalent and ionic bonding as symmetry breaking causes shortening of select Bi-O bonds. These mechanisms are strongly affected by photo-induced excitation of charge carriers, as the states responsible for the monoclinic distortion are depleted. The alteration of the structure through light may then affect the photo-catalytic efficiencies of the material, as we also find significant differences in the optoelectronic properties of the monoclinic and tetragonal structures.
Keywords: bismuth vanadate; hybrid functionals; spin-orbit coupling; excitation; bonding