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Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study
Sahar Ramin Gul1,2, Matiullah Khan3,4, Yi Zeng5
1College of Materials Science and Engineering, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, China. srgmk14@gmail.com.
Abstract:
Using first principle calculations, the effect of Ce with different doping concentrations in the network of Zirconium dioxide (ZrO₂) is studied. The ZrO₂ cell volume linearly increases with the increasing Ce doping concentration. The intrinsic band gap of ZrO₂ of 5.70 eV reduces to 4.67 eV with the 2.08% Ce doping. In 4.16% cerium doped ZrO₂, the valence band maximum and conduction band minimum come closer to each other, about 1.1 eV, compared to ZrO₂. The maximum band gap reduction of ZrO₂ is observed at 6.25% Ce doping concentration, having the value of 4.38 eV. No considerable shift in the band structure is found with further increase in the doping level. The photo-response of the ZrO₂ is modulated with Ce insertion, and two distinct modifications are observed in the absorption coefficient: an imaginary part of the dielectric function and conductivity. A 2.08% Ce-doped ZrO₂ modeled system reduces the intensities of peaks in the optical spectra while keeping the peaks of intrinsic ZrO₂. However, the intrinsic peaks related to ZrO₂ completely vanish in 4.16%, 6.25%, 8.33%, and 12.5% Ce doped ZrO₂, and a new absorption hump is created.
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