![]() ![]() Some previous studies regarding Zn-, Mg- and Ca-doped CeO 2 demonstrated that the impurities shift the material’s band gap because of their effects on electronic transitions 8. CeO 2 with a band gap of 3.2 eV, good transparency in the visible range, and no known toxicity, seems to be a promising inorganic material for use as a UV filter in sunscreen cosmetic products. Another potential application of CeO 2 -based materials is in spintronics devices with advanced silicon based microelectronic devices 5, due to an excellent match of crystal structure and high dielectric constant ( ε = 26) of CeO 2 with those of silicon 6.ĬeO 2 is also a potential material for ultraviolet (UV) filtration 7. Its unique oxygen storage capacity 3 could make CeO 2 material for solid oxide fuel cells 4. ![]() CeO 2 special feature of high reactivity mediated by redox couple of Ce 4+/Ce 3+ could be used in catalysis 1, 2. As the concentration of O v increasing up to 5%, the CeO 2 exhibits a half-metallic properties.ĬeO 2, as one of the most important rare-earth metal oxides, has been in focus of intensive research during recent years due to its wide range of industrial applications. Especially, N-, S- and Pr-doped CeO 2 could be used to photocatalytic water splitting for hydrogen production. The optical band gap related to photocatalysis for pure CeO 2, corresponding to the ultraviolet region, is reduced obviously by C, N, S, Pr impurities and oxygen vacancies, shifting to the visible region and even further to the infrared range. Our spin-polarized calculations show that C, N, Pr dopants and O v defects magnetize the non-magnetic CeO 2 in different degree. Carbon (C), nitrogen (N), phosphorus (P), sulphur (S), lanthanum (La) and praseodymium (Pr) doped in CeO 2 and CeO 2 containing oxygen vacancies ( O v) were considered. The magnetic properties and electronic structures of pure, doped and defective cerium oxide (CeO 2) have been studied theoretically by means of ab initio calculations based on the density function theory (DFT) with the hybrid HF/DFT technique named PBE0. ![]()
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