中国物理B ›› 2017, Vol. 26 ›› Issue (3): 36102-036102.doi: 10.1088/1674-1056/26/3/036102
• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇 下一篇
Rong-Kang Ren(任荣康), Ming-Ju Zhang(张明举), Jian Peng(彭健), Meng Niu(牛猛), Jian-Ning Li(李健宁), Shu-Kai Zheng(郑树凯)
Rong-Kang Ren(任荣康)1,2, Ming-Ju Zhang(张明举)1,2, Jian Peng(彭健)1,2, Meng Niu(牛猛)1,2, Jian-Ning Li(李健宁)1,2, Shu-Kai Zheng(郑树凯)1,2,3
摘要: 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.
中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)