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Issue 35, 2011
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Effect of nitrogen and intrinsic defect complexes on conversion efficiency of ZnO for hydrogen generation from water

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Abstract

Band gap narrowing is important for applications of ZnO, especially for photoelectrochemical water splitting. In this work, we carried out first-principles electronic structure calculations with a hybrid density functional on defected ZnO. It is found that nitrogen substitutional doping alone cannot explain the largely enhanced conversion efficiency observed in nitrogen doped ZnO. Instead, complex defects formed by substitutional nitrogen and intrinsic defects play an important role in the band gap narrowing, in agreement with recent experimental results. We propose ZnO fabricated in a Zn-rich environment with heavy nitrogen doping as a photocatalyst for hydrogen generation from water splitting. A method for controlling the band gap of ZnO is also proposed.

Graphical abstract: Effect of nitrogen and intrinsic defect complexes on conversion efficiency of ZnO for hydrogen generation from water

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Publication details

The article was received on 25 Mar 2011, accepted on 08 Jul 2011 and first published on 03 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP20908F
Citation: Phys. Chem. Chem. Phys., 2011,13, 15973-15976
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    Effect of nitrogen and intrinsic defect complexes on conversion efficiency of ZnO for hydrogen generation from water

    Y. H. Lu, S. P. Russo and Y. P. Feng, Phys. Chem. Chem. Phys., 2011, 13, 15973
    DOI: 10.1039/C1CP20908F

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