First-principle study on anatase TiO<sub>2</sub> codoped with nitrogen and ytterbium

Gao Pan; Zhang Xuejun; Zhou Wenfang; Wu Jing; Liu Qingju

doi:10.1088/1674-4926/31/3/032001

J. Semicond. > 2010, Volume 31 > Issue 3 > 032001

SEMICONDUCTOR PHYSICS

First-principle study on anatase TiO₂ codoped with nitrogen and ytterbium

Gao Pan, Zhang Xuejun, Zhou Wenfang, Wu Jing and Liu Qingju

+ Author Affiliations

DOI: 10.1088/1674-4926/31/3/032001

Abstract: Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO₂ were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO₂ increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation of photoexcited electron-hole pairs and the improvement of the photocatalytic activity of TiO₂. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO₂ manifest greater absorption coefficients in the visible-light region.

Key words: TiO2, N+Yb-doped, first-principle

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Received: 18 August 2015 Revised: 06 November 2009 Online: Published: 01 March 2010

Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO₂ were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO₂ increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation of photoexcited electron-hole pairs and the improvement of the photocatalytic activity of TiO₂. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO₂ manifest greater absorption coefficients in the visible-light region.

First-principle study on anatase TiO₂ codoped with nitrogen and ytterbium

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First-principle study on anatase TiO₂ codoped with nitrogen and ytterbium

First-principle study on anatase TiO₂ codoped with nitrogen and ytterbium