第一性原理研究Eu/N共掺杂锐钛矿TiO2光催化剂的电子和光学性质

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. 关键词： 2')" href="#">TiO₂ 共掺杂 可见光催化剂 密度泛函理论

First-principles study on the electronic and optical properties of the (Eu,N)-codoped anatase TiO2 photocatalyst

We have calculated the electronic and optical properties of Eu-doped, N-doped, and (Eu,N)-codoped TiO₂ using plane-wave pseudopotential method based on the density functional theory. The calculated results show that there are impurity levels of Eu 4f appearing in the band gap of Eu-doped system, and N-doped system can lead to narrowing of the band gap. Moreover, the synergistic effect of the Eu and N codoped TiO₂ leads to the lattice distortion and band gap narrowing. Optical absorption curves indicate that the (Eu,N)-codoped system exhibits a significant red-shift of absorption edge, which enhances the visible-light photocatalytic activity.
Keywords： 2')" href="#">TiO₂ codoping visible-light photocatalyst density functional theory