Band gap engineering of compensated (N, H) and (C, 2H) codoped anatase TiO2: A first-principles calculation

被引：28

作者：

Li, Min ^{[1
]}

Zhang, Junying ^{[1
]}

Guo, Dong ^{[2
]}

Zhang, Yue ^{[3
]}

机构：

[1] Beihang Univ, Key Lab Micronano Measurement Manipulat & Phys, Minist Educ, Dept Phys, Beijing 100191, Peoples R China

[2] Chinese Acad Sci, Inst Acoust, Beijing 100190, Peoples R China

[3] Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 539卷

基金：

国家高技术研究发展计划(863计划); 中国国家自然科学基金;

关键词：

PHOTOCATALYTIC ACTIVITY; TITANIUM-DIOXIDE; PHOTOELECTROCHEMICAL PROPERTIES; ORIGIN; WATER;

D O I：

10.1016/j.cplett.2012.04.057

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structures and optical properties of non-compensated (C, H)-, compensated (N, H)- and (C, 2H)-doped anatase TiO2 have been investigated using spin-polarized density functional theory. The calculated results indicated that compensated (N, H) codoped TiO2 exhibited the enhanced optical absorption under visible-light irradiation in comparison with N doped TiO2 and pure TiO2. Compensated (C, 2H) codoped TiO2 may also be a good candidate for visible-light photocatalyst materials due to the band gap narrowing significantly and the elimination of some local states. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：175 / 179

页数：5

共 37 条

[1] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method [J].

Anisimov, VI ;

Aryasetiawan, F ;

Lichtenstein, AI .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) :767-808

[2] Visible-light photocatalysis in nitrogen-doped titanium oxides [J].

Asahi, R ;

Morikawa, T ;

Ohwaki, T ;

Aoki, K ;

Taga, Y .

SCIENCE, 2001, 293 (5528) :269-271

[3] Influence of nitrogen doping on the defect formation and surface properties of TiO2 rutile and anatase -: art. no. 026103 [J].

Batzill, M ;

Morales, EH ;

Diebold, U .

PHYSICAL REVIEW LETTERS, 2006, 96 (02)

[4] STRUCTURAL ELECTRONIC RELATIONSHIPS IN INORGANIC SOLIDS - POWDER NEUTRON-DIFFRACTION STUDIES OF THE RUTILE AND ANATASE POLYMORPHS OF TITANIUM-DIOXIDE AT 15 AND 295-K [J].

BURDETT, JK ;

HUGHBANKS, T ;

MILLER, GJ ;

RICHARDSON, JW ;

SMITH, JV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (12) :3639-3646

[5] Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals [J].

Chen, Xiaobo ;

Liu, Lei ;

Yu, Peter Y. ;

Mao, Samuel S. .

SCIENCE, 2011, 331 (6018) :746-750

[6] Theory of carbon doping of titanium dioxide [J].

Di Valentin, C ;

Pacchioni, G ;

Selloni, A .

CHEMISTRY OF MATERIALS, 2005, 17 (26) :6656-6665

[7] Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations [J].

Di Valentin, C ;

Pacchioni, G ;

Selloni, A ;

Livraghi, S ;

Giamello, E .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (23) :11414-11419

[8] Photoinduced formation of defects and nitrogen stabilization of color centers in n-doped titanium dioxide [J].

Emeline, A. V. ;

Sheremetyeva, N. V. ;

Khomchenko, N. V. ;

Ryabchuk, V. K. ;

Serpone, N. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (30) :11456-11462

[9] ELECTROCHEMICAL PHOTOLYSIS OF WATER AT A SEMICONDUCTOR ELECTRODE [J].

FUJISHIMA, A ;

HONDA, K .

NATURE, 1972, 238 (5358) :37-+

[10] Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity [J].

Gai, Yanqin ;

Li, Jingbo ;

Li, Shu-Shen ;

Xia, Jian-Bai ;

Wei, Su-Huai .

PHYSICAL REVIEW LETTERS, 2009, 102 (03)

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