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.
Highlights
Zirconia (ZrO2 ) based ceramic materials got increasing attention from researchers due their wide range of applications, including thermal barrier coatings (TBC), solid oxide fuel cells, catalysis, and energy conversion [1,2,3]
Its thermal conductivity is not sufficiently low, and it could be lowered by mixing it with other oxides, including CeO2, Sc2 O3, and In2 O3
For an oxygen storage material, it is used as a component in automotive three-way catalysts
Summary
Zirconia (ZrO2 ) based ceramic materials got increasing attention from researchers due their wide range of applications, including thermal barrier coatings (TBC), solid oxide fuel cells, catalysis, and energy conversion [1,2,3]. It is proven that Ce mixing with ZrO2 can lead to improved thermal stability at higher temperature, along with lowering thermal conductivity [11]. Increasing the Zr doping concentration linearly decreased the lattice parameters and cell volume of CeO2 [12]. Because it is considered a solid solution, it would be important to increase the doping concentration of Ce in the cubic ZrO2 and investigate its effect on the structure and properties. The effect of Ce doping on the geometrical structure, electronic band structure, and optical properties is elucidated
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
