First principles calculations on anatase implanted by V+

被引：7

作者：

Hou Xing-Gang ^{[1
]}

Liu An-Dong ^{[1
]}

机构：

[1] Beijing Normal Univ, Inst Low Energy Nucl Phys, Beijing Radiat Ctr,Minist Educ, Key Lab Radiat Beam Technol & Mat Modificat, Beijing 100875, Peoples R China

来源：

ACTA PHYSICA SINICA | 2007年 / 56卷 / 08期

关键词：

V+ implantation; TiO2; full-potential linearized augmented plane-wave method; band structure;

D O I：

10.7498/aps.56.4896

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

V+ were implanted into anantase films by metal ion implantation. The electronic band structures of TiO2 films doped with V+ were calculated using a self-consistent full-potential linearized augmented plane-wave method within the first principles formalism. Influence of implantation on TiO2 films were examined by ultraviolet-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V+ plays a significant role in red shift of ultraviolet-visible absorbance spectrum. It was also found that the optical band gap of TiO2 films decreases, with increasing amount of V+.

引用

页码：4896 / 4900

页数：5

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