Band gap calculation and photo catalytic activity of rare earths doped rutile TiO2
来源期刊：Journal of Rare Earths2009年第3期
论文作者：边亮 宋绵新 周天亮 赵效勇
文章页码：461 - 468
摘 要：The density of states（DOS） of 17 kinds of rare earths（RE） doped rutile TiO2 was by using first-principles density functional theory（DFT） calculation. The band gap widths of RE doped rutile TiO2 were important factors for altering their absorbing wavelengths. The results show that RE ions could obviously reduce the band gap widths and form of energy of rutile TiO2 except Lu,Y,Yb and Sc,and the order of absorbing wavelengths of RE doped rutile TiO2 were the same as that of the results of calculation. The ratio of RE dopant was an-other important factor for the photo catalytic activity of RE doped rutile TiO2,and there was an optimal ratio of dopant. There was a constant for predigesting the calculation difficulty,respectively,which were 0.5mol.% and 100 mol-1 under supposition. The band gap widths of RE doped rutile TiO2 by DFT calculation were much larger than that by experiment. Finally,by transferring the calculation values to experiment values,it could be found and predicted that RE enlarged obviously the absorbing wavelengh of rutile TiO2. In addition,the degree of RE ions edging out the Ti atom using the parameters of RE elements was computed.
边亮1，宋绵新1，周天亮2，赵效勇1
1. Key Laboratory for Advanced Building Materials of Sichuan Province,South West University of Science and Technology2. University of Science and Technology Beijing
摘 要：The density of states（DOS） of 17 kinds of rare earths（RE） doped rutile TiO2 was by using first-principles density functional theory（DFT） calculation. The band gap widths of RE doped rutile TiO2 were important factors for altering their absorbing wavelengths. The results show that RE ions could obviously reduce the band gap widths and form of energy of rutile TiO2 except Lu,Y,Yb and Sc,and the order of absorbing wavelengths of RE doped rutile TiO2 were the same as that of the results of calculation. The ratio of RE dopant was an-other important factor for the photo catalytic activity of RE doped rutile TiO2,and there was an optimal ratio of dopant. There was a constant for predigesting the calculation difficulty,respectively,which were 0.5mol.% and 100 mol-1 under supposition. The band gap widths of RE doped rutile TiO2 by DFT calculation were much larger than that by experiment. Finally,by transferring the calculation values to experiment values,it could be found and predicted that RE enlarged obviously the absorbing wavelengh of rutile TiO2. In addition,the degree of RE ions edging out the Ti atom using the parameters of RE elements was computed.
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