1 Research Center for Computational Materials & Device Simulations, Hebei University, Baoding 071002, China; 2 College of Electronic & Information Engineering, Hebei University, Baoding 071002, China; 3 Key Laboratory of Digital Medical Engineering of Hebei Province, Baoding 071002, China
Abstract The N and C doping effects on the crystal structures, electronic and optical properties of fluorite structure CeO2 have been investigated using the first-principles calculation. Co-doping these two elements results in the local lattice distortion and volume expansion of CeO2. Compared with the energy band structure of pure CeO2, some local energy levels appear in the forbidden band, which may facilitate the light absorption. Moreover, the enhanced photo-catalytic properties of CeO2 were explained through the absorption spectra and the selection rule of the band-to-band transitions.
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