Abstract
The effects of B-doped CeO2 surface on electronic, magnetic and optical properties are explored by the first-principles. The replacement of Ce or O sites with B atom in doped CeO2 depends on the growth environment. For the cases of substitutional B at O site, the covalent bond property of Ce-B bond under the doping systems is more obvious than that of Ce-O bond under the undoped systems. When B is at the Ce site, the B-O bond manifests more stronger ionic property than the Ce-O. When B is at the O or Ce site, the B-doped systems produce the magnetic moment of approximately 3 and 1 μB, respectively. The calculated optical properties indicate that significant enhancement of the absorption peaks in the near-infrared regions for all doping cases.
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