S、Zr共掺杂TiO2的电子结构及光学性能的第一性原理研究

The Study of First-principles on the Electronic and Optical Property of S and Zr Doped Anatase TiO_2

运用第一性原理赝势方法计算了纯TiO_2、单掺Zr以及S-Zr共掺TiO_2体系的电子能带结构、态密度和光学性质.计算结果表明,纯TiO_2禁带宽度为2.092 e V,掺杂Zr元素后TiO_2体系禁带宽度为2.128 e V,S-Zr共掺杂TiO_2后体系禁带宽度为1.394 e V,掺杂后的能带跃迁类型都为间接跃迁;掺杂Zr体系、S-Zr共掺杂体系与纯TiO_2相比吸收图谱依次向低能方向移动,发生红移.

Calculation of pure TiO2 and TiO2 doped S/Zr element of the band structure using the first principle pseudopotential method, the density of States and optical properties. The calculation results show that the Zr doping system after the band gap width increases, transition type is indirect transition. Pure TiO2 band gap is 2.092 eV, after Zr doping TiO2 system for band width 2.128 eV, S/Zr codoped TiO2 system after the gap of 1.394 eV. And Zr doped, S/Zr codoped system compared with the pure TiO2 absorption spectrum and turn to the low band direction, the red shift.