N、Mo掺杂锐钛矿相TiO2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 Mo Doped Anatase TiO_2

作　　者：王艳辉[1] 徐明杰[1] 黄晓松 雷博程[1] 夏桐[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）》2017年第4期49-54,共6页Journal of Yili Normal University：Natural Science Edition

基　　金：新疆维吾尔自治区科技创新团队培养建设项目(2014751001)

摘　　要：利用第一性原理密度泛函理论,计算了纯TiO_2及N单掺杂TiO_2、Mo单掺杂TiO_2和Mo-N共掺杂TiO_2后的电子能带结构、态密度和光学性质.计算结果表明:在电子能带结构上,掺杂N、Mo元素后,TiO_2的能带结构发生了较大的变化,禁带宽度减小,跃迁类型为间接跃迁,且导带和价带变密集;在光学性质上,N单掺杂TiO_2、Mo单掺杂TiO_2和Mo-N共掺杂TiO_2的吸收谱出现了红移现象,其吸收峰的峰值有所降低;纯TiO_2静态介电常数值为6.285,当单掺N元素、Mo元素以及Mo-N共掺杂后,其静态介电常数值分别为5.802、15.576、12.425.The electron band structure, state density and optical properties of pure TiO2 and N single doped TiO2, Mo single doped TiO2 and Mo-N co-doped TiO2 were calculated by the first-principles density functional the- ory. The calculation results show that： in the electronic structure, after doped N, Mo elements, the structure of TiO2 can be changed, the width of the gap decreases, transition type is indirect transition, and the conductance band and the valence band became denser. In the optical properties, the absorption spectra of N single doped TiO2, Mo single doped TiO2 and N-Mo co-doped TiO2 showed red shift phenomenon, and the peak value of the absorption peak was decreased. The static dielectric constant value of pure TiO2 was 6.285, after the single doped N element, single doped Mo element and Mo-N co-doped, the static dielectric constant values were 5.802, 15.576, 12.425.

关 键 词：TiO2 第一性原理 能带 态密度 光学性质 

分 类 号：O643.36[理学—物理化学]