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

Abstract Employing DFT technique, we perform Pt/Ni doping and Pt-Ni co-doping into CeO 2 . We study the structural, electronic, magnetic, and optical properties of CeO 2 with selected dopants using Wien2k code. Spin-polarized DOS illustrate non-magnetic character of pure CeO 2 while Pt/Ni/Pt-Ni doping yields magnetism into CeO 2 with magnetic moment values of 2.2502 μ B , 2.5683 μ B , and 3.9190 μ B , respectively. Active participation of Ce 4 f -, Pt 4 d - and Ni 3 d -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:CeO 2 and Pt-Ni:CeO 2 exhibit blueshift while Ni:CeO 2 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.