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掺杂铁系元素对TiO_2电子结构和光催化性能的影响
引用本文:殷春浩,朱姗姗,张永伟,李富强,赵强,刘海顺.掺杂铁系元素对TiO_2电子结构和光催化性能的影响[J].人工晶体学报,2011,40(3).
作者姓名:殷春浩  朱姗姗  张永伟  李富强  赵强  刘海顺
作者单位:中国矿业大学物理系,徐州,221008
基金项目:国家自然科学基金(CE041004)资助项目
摘    要:采用基于密度泛函理论的第一性原理平面波超软赝势方法研究了纯锐钛矿相TiO2掺杂铁系原子(Fe、Co、N i)的电子结构和光学性质。计算结果表明,掺杂能级的形成主要是掺杂离子3d轨道的贡献,在吸收光谱的红移中起关键作用。随着掺杂原子序数的增加,TiO2的导带、价带及杂质能级向低能量方向移动,且移动的幅度逐渐减小。掺杂后TiO2的带隙宽度减小,吸收光谱移至可见光区域,与实验结果相吻合,合理的解释了Fe、Co、N i金属掺杂对锐钛矿相TiO2光催化性能影响的机理。

关 键 词:光催化  电子结构  吸收光谱  第一性原理  

Influence of Doping Iron Group Elements on Electronic Structure and Photocatalytic Activity of TiO_2
YIN Chun-hao,ZHU Shan-shan,ZHANG Yong-wei,LI Fu-qiang,ZHAO Qiang,LIU Hai-shun.Influence of Doping Iron Group Elements on Electronic Structure and Photocatalytic Activity of TiO_2[J].Journal of Synthetic Crystals,2011,40(3).
Authors:YIN Chun-hao  ZHU Shan-shan  ZHANG Yong-wei  LI Fu-qiang  ZHAO Qiang  LIU Hai-shun
Institution:YIN Chun-hao,ZHU Shan-shan,ZHANG Yong-wei,LI Fu-qiang,ZHAO Qiang,LIU Hai-shun(Department of Physics,China University of Mining and Technology,Xuzhou 221008,China)
Abstract:The electronic structure and optical properties of titanium dioxide(TiO2) doped with iron group elements(Fe,Co,Ni) were studied by using the plane-wave ultrasoft pesudopotentials method based on density function theory.The calculated results show that the formation of impurity energy levels are contributed by 3d orbitals of the transition metals doped in TiO2,which causing the band gap decreased.These impurity energy levels can reduce the recombination rate of photoexcited carriers and improve the photocata...
Keywords:photocatalysis  electronic structure  absorption spectra  first-principle  
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