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  • Author: Hailong Hu x
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First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

Abstract

First principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

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Effects of Al doping on defect behaviors of ZnO thin film as a photocatalyst

Abstract

Al doped ZnO (AZO) thin films were prepared on silica substrates by sol-gel method. The films showed a hexagonal wurtzite structure with a preferred orientation along c-axis. Suitable Al doping dramatically improved the crystal quality compared to the undoped ZnO films. Dependent on the Al dopant concentration, the diffraction peak of (0 0 2) plane in XRD spectra showed at first right-shifting and then left-shifting, which was attributed to the change in defect concentration induced by the Al dopant. Photocatalytic properties of the AZO film were characterized by degradation of methyl orange (MO) under simulated solar light. The transmittance of the films was enhanced by the Al doping, and the maximum transmittance of 80 % in the visible region was observed in the sample with Al concentration of 1.5 at.% (mole fraction). The film with 1.5 at.% Al doping achieved also maximum photocatalytic activity of 68.6 % under solar light. The changes in the film parameters can be attributed to the variation in defect concentration induced by different Al doping content.

Open access