Pt掺杂锐钛矿型TiO2电子结构和光学性质第一性原理研究

为了研究Pt掺杂对锐钛矿型TiO2电子结构和光学性质的影响，本文采用基于密度泛函理论的平面波超软赝势方法，对未掺杂和Pt掺杂锐钛矿型TiO2的电子结构和光学性质做第一性原理计算。得到了掺杂前后的品格结构常数、结合能电子态密度分布、能带结构、介电函数虚部、光吸收系数等性质，定性地分析了掺杂前后能带结构和光学性质的变化。研究结果表明，Pt掺杂锐钛矿型TiO2带隙中能产生新的能带，而且能带位置明显下移，掺杂后不但能使TiO2的吸收带产生红移，而且在可见光区具有较大的吸收系数，表现出较高的光催化活性，理论与实验基本吻合。

First-Principles Study of Electronic Structure and Optical Properties of Pt-doped Anatase TiO2

In order to investigate the effect of Pt-doped on the electronic structure and optical properties of anatase TiO2,we have carried out the First-Principle calculations based on the plane-wave ultra soft pseudo potential method of density-functional theory for the Electronic Structure and Optical Properties of Undoped and Pt-doped anatase TiO2.Cell parameters,partial density of states,band structures,the imaginary part of dielectric function and the optical absorption of undoped and Pt-doped anatase TiO2 have been calculated,furthermore,we have analyzed the changes of band structures and optical properties after Pt-doped.It is found that there are some new bands in the band gap for Pt-doped TiO2,and the band potentials of Pt-doped TiO2 shift downwards obviously,It is not only the Red-shift will happen,but also the optical absorption coefficient become larger in visible light,which shows that it has a stronger photocatalytic activity after Pt-doped,The experimental phenomena also approve the result.