Density functional study on electronic and optical properties of C (or N)-doped cubic cerium dioxide

Journal Article · Sun Nov 15 04:00:00 EST 2009 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.08.017· OSTI ID:21372409

Xian, Zhao ^[1]

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1. State Key Lab of Crystal Materials, Shandong University, Jinan 250100 (China)

Density functional calculations were performed on electronic and optical properties of C (or N)-doped cubic cerium dioxide (CeO{sub 2}). When O is replaced by C (or N) in CeO{sub 2}, obvious band-gap (E{sub g}) reduction is observed. Meanwhile, it is interesting to find that the substitutional doping of C (or N) in CeO{sub 2} obviously increases the O 2p-Ce 4f transition intensity and also the refractive index. The increase in the O 2p-Ce 4f transition intensity on going from undoped, N-doped and C-doped CeO{sub 2} was related to the covalent character of the Ce-O bond. Compared with the undoped CeO{sub 2}, the C (or N)-doped CeO{sub 2}, with steep absorption peaks at lower energy, can be used for visible-light absorption applications. - Graphical abstract: By first-principles calculations, it is predicted that substitutional doping of C (or N) in c-CeO{sub 2} lowers E{sub g} and also O 2p-Ce 4f gap, and increases O 2p-Ce 4f transition intensity.

• OSTI ID: 21372409
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 11 Vol. 182; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
CALCULATION METHODS
CARBON
CERIUM COMPOUNDS
CERIUM OXIDES
CHALCOGENIDES
CHEMICAL BONDS
COVALENCE
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELEMENTS
MATERIALS
NITROGEN
NONMETALS
OPTICAL PROPERTIES
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RARE EARTH COMPOUNDS
REFRACTIVE INDEX
SORPTION
VARIATIONAL METHODS