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

被引：22

作者：

Gao Pan ^{[1
]}

Zhang Xuejun ^{[2
]}

Zhou Wenfang ^{[1
]}

Wu Jing ^{[1
]}

Liu Qingju ^{[1
]}

机构：

[1] Yunnan Univ, Yunnan Key Lab Nanomat & Technol, Kunming 650091, Yunnan, Peoples R China

[2] Hunan City Univ, Dept Phys & Elect Informat Engn, Yiyang 413000, Peoples R China

来源：

JOURNAL OF SEMICONDUCTORS | 2010年 / 31卷 / 03期

基金：

中国国家自然科学基金;

关键词：

TiO2; N+Yb-doped; first-principle;

D O I：

10.1088/1674-4926/31/3/032001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 [凝聚态物理];

摘要：

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 OP pi states and Yb4f states make nitrogen and ytterbium doped TiO2 manifest greater absorption coefficients in the visible-light region.

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页数：6

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