First-principle study on optical properties of N-La-codoped anatase TiO

doi:10.1088/1674-1056/22/5/057801

Abstract The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide (TiO₂) are studied using the plane-wave ultrasoft pseudopotential method based on density functional theory (DFT). The optical properties of two-ion-doped TiO₂are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO₂, smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO₂ models redshift to the visible-light region.

Keywords: optical property first-principle study electronic structure deformation charge density

Received: 11 July 2012
Revised: 12 December 2012
Accepted manuscript online:

PACS:	78.20.Bh	(Theory, models, and numerical simulation)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	78.40.Fy	(Semiconductors)
	71.15.-m	(Methods of electronic structure calculations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50873047).

Corresponding Authors: Wang Qing
E-mail: wangqing@lut.cn

Cite this article:

Wang Qing (王青), Liang Ji-Feng (梁纪锋), Zhang Ren-Hui (张仁辉), Li Qiang (李强), Dai Jian-Feng (戴剑锋) First-principle study on optical properties of N-La-codoped anatase TiO 2013 Chin. Phys. B 22 057801

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First-principle study on optical properties of N-La-codoped anatase TiO

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