【摘 要】
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The optical properties and electronic structure of marokite-type CaMn2O4 are investigated by using UV-vis spectroscopy and the local-spin-density approximation
【机 构】
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Key Laboratory of Modern Acoustics, Nanjing University, Nanjing 210093
论文部分内容阅读
The optical properties and electronic structure of marokite-type CaMn2O4 are investigated by using UV-vis spectroscopy and the local-spin-density approximation plus the Hubbard-U (LSDA +U ) method.Four absorption bands are observed at 638nm (1.94eV),512nm (2.42eV),377nm (3.29eV) and 248nm (5.00eV),which are ascribed to the charge transfer transitions O2p↑→Mn3d eg↑,O2p↓→Mn3d eg↑,Mn3d eg↑→Mn3d t2g↓ and O2p↑→Mn3d t2g↓,respectively.We further use CaMn2O4 as a photocatalyst to decompose an azo-dye acid orange 7 (AO7) under irradiation of visible light and find that the decomposition ratio of AO7 reaches 15.9％ under the irradiation of visible light for two hours.Photocatalysis with oxide semiconductors has attracted increasing attention due to its high efficiency and potential for wide applications in environmental pollution decomposition.[1-3]
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