Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2

被引：146

作者：

Varley, J. B. ^{[1
]}

Janotti, A. ^{[2
]}

Van de Walle, C. G. ^{[2
]}

机构：

[1] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA

[2] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

来源：

ADVANCED MATERIALS | 2011年 / 23卷 / 20期

关键词：

TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; N INCORPORATION; HYDROGEN; ANATASE;

D O I：

10.1002/adma.201003603

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mechanism behind the visible-light absorption in N-doped titania is resolved through first-principles calculations of the formation energies and excitation energies of the relevant N-related defects in anatase and rutile TiO2. The results indicate that substitutional N-O is the source of the visible-light absorption through the photo-excitation of a localized electron from the N-O to the extended conduction- band states.

引用

页码：2343 / +

页数：6

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