Ce掺杂锐钛矿TiO_2电子结构和光学性质的第一性原理研究  

First-principles Study on Electronic Structure and Optical Properties of Anatase TiO_2 co-doped with Cerium

作　　者：方志平[1] 张丽丽[1,2] 

机构地区：[1]伊犁师范学院物理科学与技术学院新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]南京大学物理学院国家固体微结构重点实验室,江苏南京210093

出　　处：《伊犁师范学院学报（自然科学版）》2016年第4期35-40,共6页Journal of Yili Normal University：Natural Science Edition

基　　金：2016年伊犁师范学院一般项目

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TiO_2及Ce掺杂后的TiO_2晶体的能带结构、电子态密度和光学性质.计算结果表明,由于杂质Ce的掺入,使掺杂后的TiO_2的导带下方和费米能级附近形成杂质能级,成为光生电子的捕获中心,使导带底下移,使禁带宽度减小到1.72 e V,从而降低光生电子和空穴的复合几率,同时使光吸收带边发生红移,在可见光区的吸收系数增大,有效提升了光催化效率.掺杂后体系折射率变小,光透性增强.由此我们可以在TiO_2中掺杂特定元素以提高光催化效率,制作出符合特定条件的光学元件.The electronic band structure, density of state and optical properties of anatase TiO2 and Ce-doped TiO2 were studied by using the plane-wave ultrasoft pesudopotentials method based on density functional theory. The calculated results show that Some news enemy impurity levels appear at the bottom of the conduction band and near Fermi level of Ce doped TiO2. Conduction band moves down and width of band gap decreases to 1.72 eV, it becomes the light electronic capture center, and reducing light electrons and holes of composite risk, which leads to increase in coefficient of visible absorption simultaneously, thereby facilitating the enhancement of the photocatalytic efficiency. After doping, the refractive index decreases, which leads to the enhanced light permeability. Thus we can dope specific elements to in order to improve the photocatalytic efficiency of TiO2 and produce in accordance with specific conditions of optical element.

关 键 词：锐钛矿TIO2 稀土掺杂 第一性原理 电子结构 光学性质 

分 类 号：TQ174[化学工程—陶瓷工业]