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Using first principle calculations, the effect of Ce with different doping concentrations in the network of Zirconium dioxide (ZrO 2 ) is studied. The ZrO 2 cell volume linearly increases with the increasing Ce doping concentration. The intrinsic band gap of ZrO 2 of 5.70 eV reduces to 4.67 eV with the 2.08% Ce doping. In 4.16% cerium doped ZrO 2 , the valence band maximum and conduction band minimum come closer to each other, about 1.1 eV, compared to ZrO 2 . The maximum band gap reduction of ZrO 2 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 ZrO 2 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 ZrO 2 modeled system reduces the intensities of peaks in the optical spectra while keeping the peaks of intrinsic ZrO 2 . However, the intrinsic peaks related to ZrO 2 completely vanish in 4.16%, 6.25%, 8.33%, and 12.5% Ce doped ZrO 2 , and a new absorption hump is created. © 2018 by the authors.
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Materials
ISSN: 1996-1944
Year: 2018
Issue: 7
Volume: 11
2 . 9 7 2
JCR@2018
3 . 1 0 0
JCR@2023
ESI HC Threshold:284
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
SCOPUS Cited Count: 13
ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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