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author:

Gul, S.R. (Gul, S.R..) [1] | Khan, M. (Khan, M..) [2] | Zeng, Y. (Zeng, Y..) [3] | Lin, M. (Lin, M..) [4] | Wu, B. (Wu, B..) [5] | Tsai, C.-T. (Tsai, C.-T..) [6]

Indexed by:

Scopus

Abstract:

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.

Keyword:

Band structure; Ceria-zirconia solid solution; First principle; Optical response; Thermal barrier coatings

Community:

  • [ 1 ] [Gul, S.R.]College of Materials Science and Engineering, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
  • [ 2 ] [Gul, S.R.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China
  • [ 3 ] [Khan, M.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China
  • [ 4 ] [Khan, M.]Department of Physics, Kohat University of Science and Technology (KUST), Kohat, 26000, Pakistan
  • [ 5 ] [Zeng, Y.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China
  • [ 6 ] [Lin, M.]College of Materials Science and Engineering, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
  • [ 7 ] [Lin, M.]Department of Ocean and Mechanical Engineering, Florida Atlantic University, Boca Raton, FL 33431, United States
  • [ 8 ] [Wu, B.]College of Materials Science and Engineering, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
  • [ 9 ] [Tsai, C.-T.]Department of Ocean and Mechanical Engineering, Florida Atlantic University, Boca Raton, FL 33431, United States

Reprint 's Address:

  • [Khan, M.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of SciencesChina

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Source :

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:

WoS CC Cited Count:

SCOPUS Cited Count: 13

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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