First-Principles Calculations of Cell Geometry and Electronic Structure for Pb Doped Anatase TiO2

被引：0

作者：

Cao Honghong ^{[1
]}

Zhang Ying

Lue Guanghong ^{[1
]}

Wang Tianmin

Chen Jun ^{[2
]}

机构：

[1] Beijing Univ Aeronaut & Astronaut, Dept Phys, Beijing 100083, Peoples R China

[2] Inst Computat Phys & Appl Math, Beijing 100088, Peoples R China

来源：

RARE METAL MATERIALS AND ENGINEERING | 2009年 / 38卷

关键词：

anatase TiO2; Pb; electronic structure; first-principles; AB-INITIO CALCULATIONS; PHOTOCATALYTIC ACTIVITY; TITANIUM-DIOXIDE; THIN-FILMS; RUTILE; GEL;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the atomic and electronic structure of the Pb doped anatase TiO2 using first-principles PAW-GGA method. The unit cell of the Pb doped anatase TiO2 expands due to the Pb doping in comparison with the pure one, and the Pb-O bond extends in comparison with Ti-O. According to the density of states results, the s and p states of O hybridize with the s and p states of Pb, which makes the p states of O unoccupied below the Fermi energy and widens the p states of O from 4.6 eV to 7.3 eV. The p states of Pb constitute the bottom of the conduction band. Pb doping can thus reduce the energy gap of anatase TiO2, and improve the photocatalysis property effectively.

引用

页码：378 / 381

页数：4

共 22 条

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