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First principles study of Ag-doped, Nb-doped and Ag/Nb doped SrTiO3

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Abstract

Owing to practical applications in air and water remediation, hydrogen production and solar cells, photocatalysis have become interesting researched field. Except TiO2, SrTiO3 is considered as another efficient photocatalyst. However, because of the wide band gap, pristine SrTiO3 mainly absorbs ultraviolet light. Therefore, many efforts were devoted to extending the spectral response to visible light by anion or metal doping. In the present work, the Ag-doped, Nb-doped and Ag/Nb-doped SrTiO3 were studied by means of DFT calculations. The results indicate that the Ag 4d states in the Ag-doped SrTiO3 mainly locate at the top of valance band, and the hybridization with O 2p makes the band gap narrowing, which can improve the visible light photoactivity. In order to keep electrical neutrality, the Ag/Nb co-doping SrTiO3 were investigated, and the results suggest that the induction of Nb is in favor of the incorporation of Ag and the band gap does not change essentially, which is in agreement with the experimental investigation.

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Authors and Affiliations

  1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China

    Yingtao Zhu, Ying Dai, Wei Wei & Baibiao Huag

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  1. Yingtao Zhu
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  2. Ying Dai
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  3. Wei Wei
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  4. Baibiao Huag
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Correspondence to Ying Dai.

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Zhu, Y., Dai, Y., Wei, W. et al. First principles study of Ag-doped, Nb-doped and Ag/Nb doped SrTiO3 . Rare Metals 30 (Suppl 1), 177–182 (2011). https://doi.org/10.1007/s12598-011-0264-y

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  • DOI: https://doi.org/10.1007/s12598-011-0264-y

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