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

First-principles investigation on N/C co-doped CeO2

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)   

  1. 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
  • 收稿日期:2016-09-27 修回日期:2016-12-07 出版日期:2017-03-05 发布日期:2017-03-05
  • 通讯作者: Shu-Kai Zheng E-mail:zhshk@126.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 61306098).

First-principles investigation on N/C co-doped CeO2

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   

  1. 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
  • Received:2016-09-27 Revised:2016-12-07 Online:2017-03-05 Published:2017-03-05
  • Contact: Shu-Kai Zheng E-mail:zhshk@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 61306098).

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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.

关键词: first-principles, N/C co-doped CeO2, photo-catalytic activity

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.

Key words: first-principles, N/C co-doped CeO2, photo-catalytic activity

中图分类号:  (Theory of crystal structure, crystal symmetry; calculations and modeling)

  • 61.50.Ah
71.20.-b (Electron density of states and band structure of crystalline solids) 78.20.Ek (Optical activity)