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Bandgap engineering of oxygen-rich TiO2+x for photocatalyst with enhanced visible-light photocatalytic ability

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Abstract

TiO2, as a photocatalyst, has attracted substantial attention since the discovery of water splitting property on the TiO2 electrodes. However, its efficiency of water splitting is limited by its wide bandgap (~3.0 eV). Here, we predict its bandgap can be efficiently reduced by incorporating excess oxygen atoms on the basis of first-principles calculations. We show that the excess oxygen is more stable to bond to Ti atom and to form ordered structure. The narrowing of bandgap in oxygen-rich TiO2 originates from the ordered excess oxygen because the coupling between them shifts the conduction band bottom down. The bandgap of TiO2+x decreases with the increase of the density of excess oxygen (x). A bandgap of 1.3 eV can be achieved at x = 0.5. The oxygen-rich TiO2 shows intrinsic semiconducting characteristic without localized states within the bandgap, indicating lower trapping centers. The enhancement of visible-light absorption due to the narrowed bandgap and the intrinsic semiconductor characteristic result in the improvement of the photocatalytic performance in oxygen-rich TiO2+x .

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Acknowledgements

Hui Pan thanks the supports of the Science and Technology Development Fund from Macao SAR (FDCT-076/2013/A and 068/2014/A2), and Multi-Year Research Grant (MYRG2014-00159-FST) and Start-up Research Grant (SRG-2013-00033-FST) from Research & Development Office at University of Macau. The DFT calculations were performed at High Performance Computing Cluster (HPCC) of Information and Communication Technology Office (ICTO) at University of Macau.

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  1. Institute of Applied Physics and Materials Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, China

    Hui Pan

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Pan, H. Bandgap engineering of oxygen-rich TiO2+x for photocatalyst with enhanced visible-light photocatalytic ability. J Mater Sci 50, 4324–4329 (2015). https://doi.org/10.1007/s10853-015-8984-2

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