【摘要】：采用基于密度泛函理論的從頭算平面波超軟贗勢方法,研究金屬Fe、Y單摻雜對斜鋯石相TaON電子結(jié)構(gòu)和光學(xué)性質(zhì)的影響.研究結(jié)果表明,摻雜后TaON電子結(jié)構(gòu)和光學(xué)性質(zhì)的變化主要源于雜質(zhì)原子d態(tài)電子的貢獻(xiàn).Fe、Y摻雜均在禁帶中引入了新的雜質(zhì)能級,并使費米能級處的態(tài)密度值有所增加,帶隙寬度有所減小,從而導(dǎo)致吸收光譜的吸收邊沿發(fā)生明顯的紅移,說明Fe、Y摻雜對于提高TaON的可見光催化性能和電輸運(yùn)性能起到很好的促進(jìn)作用.兩相比較,就提高光催化性能和電輸運(yùn)性能來說,Fe摻雜的效果優(yōu)于Y摻雜.
[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.
【作者單位】： 西南民族大學(xué)電氣信息工程學(xué)院;武警警官學(xué)院數(shù)學(xué)與物理系;
【基金】：國家民委科研項目(14XNZ018)
【分類號】：TN304

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