标题：First principles study of Ag-doped, Nb-doped and Ag/Nb doped SrTiO3
作者：Zhu, Yingtao ;Dai, Ying ;Wei, Wei ;Huag, Baibiao
作者机构：[Zhu, Yingtao ;Dai, Ying ;Wei, Wei ;Huag, Baibiao ] School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, C 更多
摘要：Owing to practical applications in air and water remediation, hydrogen production and solar cells, photocatalysis have become interesting researched field. Except TiO2, SrTiO3is considered as another efficient photocatalyst. However, because of the wide band gap, pristine SrTiO3mainly 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 SrTiO3were studied by means of DFT calculations. The results indicate that the Ag 4d states in the Ag-doped SrTiO3mainly 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 SrTiO3were 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. © The Nonferrous Metals Society of China and Springer-Verlag Berlin Heidelberg 2011.