An insight into the electronic, optical and magnetic properties of CeO₂-X (X=Al, Ga) materials for optoelectronic applications

We investigate electronic, optical and magnetic properties of Al and Ga doped CeO₂ using first principle calculations. In order to approximate exchange and correlation potential, Perdew-Burke-Ernzerhof (PBE) based generalized gradient approximation is used in Wien2k code. Spin-polarized calculations manifest non-magnetic nature of CeO₂ while Al and Ga doped CeO₂ points magnetic character with net magnetic moment of 3.09 μ_B and 2.03 μ_B, respectively. p-d hybridization with enormous influence of Ce 4f-, Al 3p- and Ga 3d-states is noted which tune electronic properties of selected materials. Optical absorption spectrum of pure CeO₂ shows blueshift upon incorporation of impurities. Upon addition of impurities, significant reduction in band gap of CeO₂ is noted. Improved absorption and conductivity along with decrease in reflectivity in the UV region embellish uses of these materials in the field of optoelectronics, photonics, solar, photocatalysis and spintronics.