不同价态稀土元素Eu掺杂锐钛矿相TiO_2的电子结构及光学性质  

Electronic Structures and Optical Properties of Rare Earth Element Eu with Different Valences Doped in Anatase TiO_2

作　　者：宫长伟[1] 付现凯 王家恒[1] 李晓飞[1] 柴跃生[1] 

机构地区：[1]太原科技大学材料科学与工程学院,太原030024

出　　处：《人工晶体学报》2015年第10期2912-2917,共6页Journal of Synthetic Crystals

基　　金：国家自然科学基金青年科学基金(11204199)

摘　　要：基于密度泛函理论(DFT)的第一性原理的平面波超软赝势法对锐钛矿TiO2晶体和Eu3+,Eu2+分别掺杂的锐钛矿TiO2晶体的晶格参数、能带结构、态密度、差分电荷密度以及吸收光谱进行了计算。结果表明:不同价态Eu掺杂后锐钛矿TiO2晶胞膨胀,晶格都发生畸变;同时引入了杂质能级,减小了锐钛矿相TiO2的禁带宽度,TiO2的光吸收带边发生明显红移,在紫外区和可见光区的吸收系数增大。The lattice parameters, band structure, density of states, electron density difference and light absorption characteristics of pure TiO2, Eu3＋ doped and Eu2＋ doped anatase TiO： were calculated based on the first-principles density functional theory pseudopotential method. The results show that in the doped TiO2, the unit cell expands, the lattice distinctly distorts. Some new energy impurity levels appear in the forbidden band gap and the forbidden band gap decreases. These lead to the red shift of the optical absorption edges to visible-light region and increase the absorption coefficient of both ultraviolet and visible light.

关 键 词：第一性原理 锐钛矿TIO2 EU掺杂 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]