稀土元素(Ce/Nd/Eu/Gd)与N共掺金红石相TiO2的第一性原理研究  

First-principles Study on Rare Earth Elements(Ce/Nd/Eu/Gd) and N Co-doped Rutile TiO_2

作　　者：张航[1] 马梅[1] 彭彩云[1] 张晓旭[1] 张丽丽[1,2] 黄以能[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,伊宁835000 [2]南京大学物理学院固体微结构国家重点实验室,南京210093

出　　处：《人工晶体学报》2017年第2期344-351,共8页Journal of Synthetic Crystals

基　　金：伊犁师范学院2016年度研究生科研创新项目(2016YSY019);伊犁师范学院校级项目(2016YSZD03);新疆维吾尔自治区科技创新团队培养建设项目(2014751001)

摘　　要：基于密度泛函理论的第一性原理平面波超软赝势计算方法,计算分析了纯金红石相TiO_2,Ce、Nd、Eu和Gd四种稀土元素单掺杂金红石相TiO_2,以及与N共掺金红石相TiO_2的晶体结构、电子结构和光学性质。由掺杂前后的结果分析发现,掺杂后晶胞膨胀,晶格发生畸变;费米能级上移进入导带,导带底部引入杂质能级,提高了掺杂体系的电导率和对可见光的响应;光学性质、介电函数和吸收谱掺杂体系峰值比纯TiO_2小,反射谱和能量损耗谱出现红移现象。The crystal structure,electronic structure and optical properties of pure rutile TiO_2,Ce/Nd/Eu/Gd doped rutile TiO_2,and Ce/Nd/Eu/Gd and N co-doped rutile TiO_2 were investigated by the first-principles calculation method based on density functional theory. The results show that the unit cell expands,the lattice distorts in the doping systems. After doping the impurity into rutile TiO_2,the Fermi level rises and gets through conduction band,and impurity level appears at the bottom of conduction band,which dues to improving the conductivity and the responsiveness of visible light. From the optical properties calculation,it is known that the peak of the curves of the dielectric function and the absorption spectrum is less than that of pure system,and the red shift appears in the reflectance spectrum and the energy loss spectrum.

关 键 词：金红石相TiO2 稀土元素 共掺杂 第一性原理 

分 类 号：O469[理学—凝聚态物理]