Issue 38, 2013
From the journal:

Physical Chemistry Chemical Physics

Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping†

Min Li,a   Junying Zhang,*a   Wenqiang Dang,a   Scott K. Cushing,bc   Dong Guo,d   Nianqiang Wub  and  Penggang Yine  

* Corresponding authors

a Key Laboratory of Micro-nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, P. R. China
E-mail: zjy@buaa.edu.cn
Fax: +86-10-82315351
Tel: +86-10-82315351

b Department of Mechanical and Aerospace Engineering, West Virginia University, Morgantown, WV 26506-6106, USA

c Department of Physics, West Virginia University, Morgantown, WV 26506-6315, USA

d Institute of Acoustics, Chinese Academy of Sciences, Beijing 100190, P. R. China

e School of Chemistry and Environment, Beihang University, Beijing 100191, P. R. China

Abstract

The correlation of the electronic band structure with the photocatalytic activity of AgTaO3 has been studied by simulation and experiments. Doping wide band gap oxide semiconductors usually introduces discrete mid-gap states, which extends the light absorption but has limited benefit for photocatalytic activity. Density functional theory (DFT) calculations show that compensated co-doping in AgTaO3 can overcome this problem by increasing the light absorption and simultaneously improving the charge carrier mobility. N/H and N/F co-doping can delocalize the discrete mid-gap states created by sole N doping in AgTaO3, which increases the band curvature and the electron-to-hole effective mass ratio. In particular, N/F co-doping creates a continuum of states that extend the valence band of AgTaO3. N/F co-doping thus improves the light absorption without creating the mid-gap states, maintaining the necessary redox potentials for water splitting and preventing from charge carrier trapping. The experimental results have confirmed that the N/F-codoped AgTaO3 exhibits a red-shift of the absorption edge in comparison with the undoped AgTaO3, leading to remarkable enhancement of photocatalytic activity toward hydrogen generation from water.

Graphical abstract: Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping

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Article information

DOI
https://doi.org/10.1039/C3CP51902C
Article type
Paper
Submitted
06 May 2013
Accepted
04 Aug 2013
First published
05 Aug 2013

Phys. Chem. Chem. Phys., 2013,15, 16220-16226

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Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping

M. Li, J. Zhang, W. Dang, S. K. Cushing, D. Guo, N. Wu and P. Yin, Phys. Chem. Chem. Phys., 2013, 15, 16220 DOI: 10.1039/C3CP51902C

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