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基于密度泛函理论的第一性原理平面波赝势方法,运用Vasp方法计算了Eu,N掺杂及Eu/N共掺杂锐钛矿TiO2的结构,并分析了其电子及光学性质.通过计算发现有一些Eu的4f态电子在Eu掺杂锐钛矿TiO2的体系的费米能级附近出现杂质能级,并且N掺杂会使得锐钛矿TiO2的禁带宽度减小.对于共掺杂体系而言,Eu/N共掺杂的协同效应能导致锐钛矿TiO2的晶格畸变及禁带宽度减小.与此同时,计算得到的光吸收谱表明Eu/N混合掺杂锐钛矿TiO2展现出了明显的光谱吸收边缘红移.这些计算结果表明Eu/N共掺杂锐钛矿TiO2具有优良的光催化活性.
Based on the first-principle plane-wave pseudopotential method of density functional theory (DFT), the structures of Eu, N-doped and Eu / N codoped anatase TiO2 were calculated by Vasp method and the electronic and optical properties were analyzed. It was found that some Eu 4f states of electrons in the Eu doping anatase TiO2 system appears near the Fermi level impurity level, and N doping will make the anatase TiO2 band gap decreases for co-doping System, the synergistic effect of Eu / N co-doping can lead to the lattice distortion and band gap of anatase TiO2 decrease.In the meantime, the calculated light absorption spectra show that Eu / N mixed doping anatase TiO2 shows obvious red shift of the edge of the absorption spectrum.These results show that Eu / N codoped anatase TiO2 has excellent photocatalytic activity.