Electronic structure and enhanced visible-light absorption of N,B-codoped TiO2

被引：8

作者：

Guo, Meili ^{[1
,2
]}

Zhang, Xiao-Dong ^{[1
]}

Du, Jiulin ^{[1
]}

机构：

[1] Tianjin Univ, Dept Phys, Sch Sci, Tianjin 300072, Peoples R China

[2] Tianjin Inst Urban Construct, Dept Phys, Tianjin 300384, Peoples R China

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2012年 / 6卷 / 04期

基金：

中国国家自然科学基金;

关键词：

TiO2; doping; electronic structure; optical absorption; PHOTOCATALYTIC ACTIVITY; STATE;

D O I：

10.1002/pssr.201206029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present GGA+U calculations to investigate the electronic structure and visible-light absorption of N,B-codoped anatase TiO2. The NsBi (substitutional N, interstitial B) codoped TiO2 produces significant Ti 3d and N 2p mid-gap states when the distance of N and B atoms is far, whereas the NiBi (interstitial N and B) and NsBs (substitutional N and B) codoped TiO2 prefer to form localized p states at 0.31.2 eV above the valence band maximum. Further, the optical band edges of the three codoped systems shift slightly to the visible region, but only the far-distance NsBi codoped TiO2 clearly shows an optical transition. These results indicate that NsBi codoped TiO2 has a dominant contribution to the optical absorption of N,B-codoped TiO2. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

引用

页码：172 / 174

页数：3

共 17 条

[1] Effects of boron doping on photocatalytic activity and microstructure of titanium dioxide nanoparticles [J].

Chen, Daimei ;

Yang, Dong ;

Wang, Qun ;

Jiang, Zhongyi .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2006, 45 (12) :4110-4116

[2] The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization [J].

Czoska, A. M. ;

Livraghi, S. ;

Paganini, M. C. ;

Giamello, E. ;

Di Valentin, C. ;

Pacchioni, G. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (01) :136-143

[3] Boron Environments in B-Doped and (B, N)-Codoped TiO2 Photocatalysts: A Combined Solid-State NMR and Theoretical Calculation Study [J].

Feng, Ningdong ;

Zheng, Anmin ;

Wang, Qiang ;

Ren, Pingping ;

Gao, Xiuzhi ;

Liu, Shang-Bin ;

Shen, Zhurui ;

Chen, Tiehong ;

Deng, Feng .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (06) :2709-2719

[4] Boron-Doped Anatase TiO2: Pure and Hybrid DFT Calculations [J].

Finazzi, Emanuele ;

Di Valentin, Cristiana ;

Pacchioni, Gianfranco .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (01) :220-228

[5] Chemical state and environment of boron dopant in B,N-codoped anatase TiO2 nanoparticles:: An avenue for probing diamagnetic dopants in TiO2 by electron paramagnetic resonance spectroscopy [J].

Gopal, Neeruganti O. ;

Lo, Hsin-Hsi ;

Ke, Shyue-Chu .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (09) :2760-+

[6] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497

[7] Effective visible light-activated B-Doped and B,N-Codoped TiO2 photocatalysts [J].

In, Suil ;

Orlov, Alexander ;

Berg, Regina ;

Garcia, Felipe ;

Pedrosa-Jimenez, Sergio ;

Tikhov, Mintcho S. ;

Wright, Dominic S. ;

Lambert, Richard M. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (45) :13790-+

[8] New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2 [J].

Lin, ZS ;

Orlov, A ;

Lambert, RM ;

Payne, MC .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (44) :20948-20952

[9] Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti-O-B-N Structures [J].

Liu, Gang ;

Sun, Chenghua ;

Cheng, Lina ;

Jin, Yonggang ;

Lu, Haofeng ;

Wang, Lianzhou ;

Smith, Sean C. ;

Lu, Gao Qing ;

Cheng, Hui-Ming .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (28) :12317-12324

[10] Electronic structure of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density functional theory calculations [J].

Long, Run ;

English, Niall J. .

APPLIED PHYSICS LETTERS, 2011, 98 (14)

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