%0 Journal Article
%T 稀土元素（Ce/Nd/Eu/Gd）与N共掺锐钛矿相TiO2的第一性原理研究<br>First-principle study of rare earth elements（Ce/Nd/Eu/Gd）and N co-doping anatase TiO2
%A 彭彩云
%A 马梅
%A 张航
%A 张晓旭
%A 张丽丽
%A 黄以能
%J 原子与分子物理学报
%D 2018
%X 采用基于密度泛函理论的第一性原理对锐钛矿相TiO2、稀土元素Ce、Nd、Eu、Gd单掺锐钛矿相TiO2，以及这四种稀土元素与N共掺锐钛矿相TiO2前后的几何结构、能带结构、态密度以及光学性质进行了计算. 结果表明：四种稀土元素单掺后导致锐钛矿TiO2晶胞膨胀，晶格发生畸变，禁带宽度变小，而其与N共掺后晶格畸变的程度小于单掺体系，且共掺体系的禁带宽度也减小. 在光学性质中，单掺体系和共掺体系的光吸收带边都发生了红移，在可见光区的吸收系数增加，且共掺体系比单掺体系增加程度大，整体有效提高了TiO2的光催化效率.<br>The crystal structures，band structures，densities of states and optical properties of pure anatase TiO2，Ce/Nd/Eu/Gd doped anatase TiO2，Ce/Nd/Eu/Gd and N co-doped anatase TiO2 are investigated by the first-principles calculation method based on density functional theory．The results show that the unit cell expands，the lattice distorts, and the forbidden band width decreases in the singly doped system because of the impurity. The lattice distortion of the co-doped systems is less than that of the singly doped systems，and the band gap of the co-doped system is reduced too. From the calculation of the optical properties, it is known that two kinds of doped systems all lead to the red shift of the optical absorption edges, the absorption coefficient increases in visible-light region, and the co-doped systems increase more than the singly doped systems, which demonstrates that the photocatalytic property is greatly improved.
%K 第一性原理 锐钛矿TiO2 电子结构 光学性质&lt
%K br&gt
%K first-principles anatase TiO2 electronic structure Optical properties
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16191&flag=1