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O: Fachverband Oberflächenphysik
O 79: Poster Session - Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interaction
O 79.2: Poster
Mittwoch, 18. März 2020, 18:15–20:00, P2/EG
Electronic and optical properties of CoFe2O4 and Co3O4 including many body effects — •Shohreh Rafiezadeh, Hamidreza Hajiyani, and Rossitza Pentcheva — Department of Physics and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, 47057 Duisburg
Cobalt oxides such as CoFe2O4 play an important role as anode material for photocatalytic water splitting, necessitating detailed understanding of their optical properties. Here, we investigate the electronic and optical properties of CoFe2O4 and Co3O4 based on density functional theory (DFT) calculations. Previous experimental studies of CoFe2O4 have reported a wide range of values for both indirect and direct band gap between 0.9-1.5 eV and 2.0-2.76 eV, respectively. While DFT+U indicates a direct one (1.38 eV), an indirect band gap of 1.81 eV emerges when many body effects are included. Comparison of the real and imaginary part of the dielectric function within the independent-particle picture, G0W0 and by solving the Bethe-Salpeter equation (BSE) indicates the relevance of excitonic effects. Support by the German Science Foundation (DFG), CRC/TRR 247, project B04 and a computational grant at MagnitUDE are gratefully acknowledged.