Abstract：Using the plane wave ultra-soft pseudo-potential method and based on the density function theory(DFT), through one Sr atom instead of Ce atom, one F atom instead of O atoms,the pure, Sr, and Sr-F Co doped 2 ×2 ×1 model under the equal condition were set, and its crystal structure was optimized. The geometry, band structures, density of states and UV shielding property were calculated and analyzed. The calculated results show that the lattice of CeO₂ distorts after doping, volume increases, Impurity level is introduced, which can lead to the variation of the band and band gap width. At the same time, the absorption spectrum of CeO₂ is enhanced and the absorption spectrum is blue shifted. UV absorption threshold depends on the oxygen atom of the 2p orbitals of the electrons excited to the cerium atom 4f orbita.

Keywords: Sr-F co-doping; ultraviolet absorption; first principles