金属Fe、Y单掺杂TaON的电子结构和光学性质研究
发布时间：2019-01-28 13:00
【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.
[Abstract]:Based on density functional theory (DFT), the effect of metal Fe,Y mono-doping on electronic structure and optical properties of TaON phase in plagiozirconite is studied by ab initio plane-wave ultra-soft pseudopotential method. The results show that the changes of electronic structure and optical properties of TaON after doping are mainly due to the contribution of d-state electrons of impurity atoms. New impurity levels are introduced into the gap band by Fe,Y doping, and the density of states at Fermi level is increased. The band gap width is reduced, which leads to the red shift of absorption edge of absorption spectrum, which indicates that Fe,Y doping plays a good role in enhancing the visible light catalytic performance and electrical transport performance of TaON. Compared with the two phases, the effect of Fe doping is better than that of Y doping in terms of improving photocatalytic performance and electrical transport performance.
【作者单位】： 西南民族大学电气信息工程学院;武警警官学院数学与物理系;
【基金】：国家民委科研项目(14XNZ018)
【分类号】：TN304
[Abstract]:Based on density functional theory (DFT), the effect of metal Fe,Y mono-doping on electronic structure and optical properties of TaON phase in plagiozirconite is studied by ab initio plane-wave ultra-soft pseudopotential method. The results show that the changes of electronic structure and optical properties of TaON after doping are mainly due to the contribution of d-state electrons of impurity atoms. New impurity levels are introduced into the gap band by Fe,Y doping, and the density of states at Fermi level is increased. The band gap width is reduced, which leads to the red shift of absorption edge of absorption spectrum, which indicates that Fe,Y doping plays a good role in enhancing the visible light catalytic performance and electrical transport performance of TaON. Compared with the two phases, the effect of Fe doping is better than that of Y doping in terms of improving photocatalytic performance and electrical transport performance.
【作者单位】： 西南民族大学电气信息工程学院;武警警官学院数学与物理系;
【基金】：国家民委科研项目(14XNZ018)
【分类号】：TN304
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