Eu、N掺杂锐钛矿相TiO_2电子结构及光学性能的第一性原理研究  

First-principles Study on the Electronic and Optical Property of N and Eu Doped Anatase TiO_2

作　　者：马梅[1] 张文蕾[1] 彭彩云[1] 张航[1] 张晓旭[1] 夏桐[1] 张晋鲁[1,2] 张丽丽[1,3] 

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]新疆教育学院科研处,新疆乌鲁木齐830043 [3]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）》2015年第4期28-32,共5页Journal of Yili Normal University：Natural Science Edition

基　　金：伊犁师范学院一般项目<铁电陶瓷材料掺杂的电子结构研究>(2013YLSYB16);伊犁师范学院一般项目<不同主族元素掺杂3C-Si C的电子结构及光学性能的第一性原理研究>(2015YSY023)

摘　　要：利用第一性原理赝势方法计算了纯TiO_2及TiO_2掺杂N、Eu元素后的电子能带结构、态密度和光学性质.基于计算结果的分析发现：随着N、Eu元素的掺杂,TiO_2的能带结构发生了较大的变化,带隙宽度减小,产生杂质能级,费米能级越过价带,显现出明显的p型半导体特征;纯TiO_2在2.127 e V附近时,有吸收谱的出现,因此其对可见光吸收的能力很微弱;N元素掺杂后,体系在0.937e V附近有吸收谱的出现;Eu元素掺杂后,体系在1.64～3.19 e V（对应波长为390～770 nm）的可见光区域内,出现吸收峰,有效地改善了锐钛矿相TiO_2晶体对可见光的响应.The use of first-principles pseudo-potential method calculated anatase TiO2 before and after N and Eu doped of the electronic band structure, density of state and optical properties. The calculation results show that, as the N and Eu doped, the band structure of TiO2 occurred big changes, the width of the band structure decreased, impurity energy levels appeared, Fermi level crossed valence band, which showing significant p-type semiconduc- tor characteristics; after N and Eu doped, around 2.127 eV, anatase Ti02 has found absorption spectrum, so its abili- ty of absorb visible light was very weak. After N doped, around 0.937 eV, anatase TiO2 has found absorption spec- trum, after Eu doped, anatase TiO2 at 1.64-3.19 eV （corresponding to a wavelength of 390-770 nm）, within the visi- ble light region has found absorption peak, which effectively improved the anatase TiO2 crystals corresponding tovisible light.

关 键 词：TiO2 第一性原理 电子能带结构 态密度 光学性质 

分 类 号：O469[理学—凝聚态物理]