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

doi:10.1088/1674-1056/26/3/036102

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 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 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).

摘要/Abstract

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)

任荣康, 张明举, 彭健, 牛猛, 李健宁, 郑树凯. First-principles investigation on N/C co-doped CeO₂[J]. 中国物理B, 2017, 26(3): 36102-036102.

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). First-principles investigation on N/C co-doped CeO₂[J]. Chin. Phys. B, 2017, 26(3): 36102-036102.

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

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

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