金属Fe、Y单掺杂TaON的电子结构和光学性质研究  

The Study of the Electronic Structures and Optical Properties of TaON Doped with Metal Fe and Y

作　　者：余飞[1] 黄鳌 徐明[1] 

机构地区：[1]西南民族大学电气信息工程学院,四川成都610041 [2]武警警官学院数学与物理系,四川成都610213

出　　处：《四川师范大学学报（自然科学版）》2017年第3期340-346,共7页Journal of Sichuan Normal University（Natural Science）

基　　金：国家民委科研项目(14XNZ018)

摘　　要：采用基于密度泛函理论的从头算平面波超软赝势方法,研究金属Fe、Y单掺杂对斜锆石相TaON电子结构和光学性质的影响.研究结果表明,掺杂后TaON电子结构和光学性质的变化主要源于杂质原子d态电子的贡献.Fe、Y掺杂均在禁带中引入了新的杂质能级,并使费米能级处的态密度值有所增加,带隙宽度有所减小,从而导致吸收光谱的吸收边沿发生明显的红移,说明Fe、Y掺杂对于提高TaON的可见光催化性能和电输运性能起到很好的促进作用.两相比较,就提高光催化性能和电输运性能来说,Fe掺杂的效果优于Y掺杂.The electronic structures and optical properties of metal Fe,Y doped baddeleyite TaON were investigated using the first-principle plane-wave ultrasoft pseudopotential methods based on the density functional theory.The calculated results indicate that the changes of electrical and optical properties of doped TaON were mainly contributed by d electronic states of doped atoms.For Fe,Y doped TaON,new impurity levels present in the forbidden band,values of DOS at Fermi level increase,band gaps decrease,and hence bring the red shift of absorption wavelength.Which means that Fe,Y doping are helpful for improving the photocatalytic and transport properties of TaON.Compared with Y doped TaON,Fe doped TaON shows better photocatalytic and transport performance.

关 键 词：第一性原理 金属掺杂 TAON 

分 类 号：TN302[电子电信—物理电子学] O411[理学—理论物理]