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 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 mu (B), 2.5683 mu (B), and 3.9190 mu (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.