Abstract
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•First principal investigations on CeO2 and Mg:CeO2.•Fabrication of CeO2 and Mg:CeO2.thin films.•Microstructure reveals the fabrication of homogeneous thin films.•Electrical conductivity was observed to increase with Mg incorporation.•Mg incorporation tuned the thermoelectric and optical properties of CeO2.
According to the recent investigations on transition metal oxides it is shown that they have exceptional thermoelectric and optical properties. In this context, present study reports the effect of Mg doping on the electronic, thermoelectric, and optical properties of CeO2, through experimental and DFT calculations. These results are obtained, supposedly due to the ability of ceria nanoparticles to rapidly store and release oxygen, as it acts as an oxygen buffer. Further optimization can be expected by doping Mg which can increase the electrical conductivity of the ceria nanoparticles, thereby increasing the figure of merit. Effect of Mg can also be seen in the electronic and optical behavior of ceria nanoparticles as the band-structure of the system changes. All these changes result in thermoelectric figure of merit approaching to 2 ± 0.2 at room temperature and above.