Exploring structural, electronic, magnetic, and optical properties of CeO₂-X (X = Pt/Ni) doped and Pt-Ni co-doped CeO₂ for optoelectronic applications

Employing DFT technique, we perform Pt/Ni doping and Pt-Ni co-doping into CeO₂. We study the structural, electronic, magnetic, and optical properties of CeO₂ with selected dopants using Wien2k code. Spin-polarized DOS illustrate non-magnetic character of pure CeO₂ while Pt/Ni/Pt-Ni doping yields magnetism into CeO₂ with magnetic moment values of 2.2502 μ _B, 2.5683 μ _B, and 3.9190 μ _B, respectively. Active participation of Ce 4f-, Pt 4d- and Ni 3d-states at the Fermi level suggests remarkable improvement in the conduction process. p-d hybridization is observed and it produces good response in electronic properties. Pt:CeO₂ and Pt-Ni:CeO₂ exhibit blueshift while Ni:CeO₂ exhibit redshift in absorption spectrum. We notice an enhancement in optical absorption and conductivity with decreased reflectivity of these proposed materials in the UV region. Tuning of absorption spectra and decrease in band gap of these materials indicate their uses for photocatalytic, photonic, optoelectronics and power electronic devices.