Band-gap engineering in TiO2-based ternary oxides

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    TRANSITION-METAL OXIDES;    X-RAY-ABSORPTION;    OPTICAL-PROPERTIES;    PHOTOCATALYTIC ACTIVITY;    ELECTRONIC-STRUCTURE;    NEUTRON-DIFFRACTION;    BISMUTH TITANATE;    TITANIUM-OXIDES;    LIGHT-SOURCE;   

DOI  :  10.1103/PhysRevB.85.195201

来源: SCIE

【 摘 要 】

The electronic structure of several ternary oxides (Sn2TiO4, PbTiO3, Bi2Ti4O11, and Bi4Ti3O12) based on binary lone-pair oxides (SnO, PbO, and Bi2O3) and a d(0) oxide (TiO2) is investigated using soft x-ray spectroscopy and electronic-structure calculations. We find that the valence band of these ternary oxides is bounded by bonding (at the bottom of the valence band) and antibonding (at the top of the valence band) O 2p lone-pair ns (Sn 5s, Pb 6s, Bi 6s) hybridized states, while the conduction band is dominated by unoccupied Ti 3d states. The existence of these two features is found to be independent of crystal structure or stoichiometry. The calculated hybridization in the bonding O 2p lone-pair ns states is in reasonable agreement with the relative intensity of this feature in the measured x-ray emission spectra. The dominant influence on the conduction and the valence bands in the ternary oxides is due to different aspects of the electronic structure in the parent binary oxides, and we consequently find that the band gap of the ternary oxide is found to be a stoichiometric-weighed addition of the band gaps of the parent oxides.

【 授权许可】

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