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

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

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.

Keywords: first-principles N/C co-doped CeO₂ photo-catalytic activity

Received: 27 September 2016
Revised: 07 December 2016
Accepted manuscript online:

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.Ek	(Optical activity)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61306098).

Corresponding Authors: Shu-Kai Zheng
E-mail: zhshk@126.com

Cite this article:

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 2017 Chin. Phys. B 26 036102

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