Optimizing photoelectrochemical properties of TiO2 by chemical codoping

被引：62

作者：

Wang, Peng ^{[1
]}

Liu, Zhirong ^{[2
]}

Lin, Feng ^{[1
]}

Zhou, Gang ^{[1
]}

Wu, Jian ^{[1
]}

Duan, Wenhui ^{[1
]}

Gu, Bing-Lin ^{[1
]}

Zhang, S. B. ^{[3
]}

机构：

[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[2] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China

[3] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 19期

基金：

中国国家自然科学基金;

关键词：

TITANIUM-DIOXIDE; OPTICAL-PROPERTIES; BAND-GAP; RUTILE; WATER; PHOTOCATALYSIS; ANATASE; GAAS;

D O I：

10.1103/PhysRevB.82.193103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations reveal potentially optimal photoelectrochemical activity of anatase TiO2 by means of (C, S), (C, Se), or (N, P) codoping. It is found that the absorption edge is substantially redshifted to visible regime with overall spectra considerably better than monodoped TiO2. The resulting optical gap straddle the redox potentials of H2O remarkably well. The reason for the significant improvements is the direct chemical bonding between the codopants. We expect this generic band-structure tailoring scheme also applies to other photocatalytic systems and beyond.

引用

页数：4

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