C掺杂TiO_2电子结构和光学性质的第一性原理研究

The Study of C Factor Mixed with TiO_2 Electric Structure and the First Nature Theory in the Optics Natures

基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了C元素掺杂TiO2晶体的几何结构、电子结构和光学性质。通过对比发现,由于C原子的掺入,体系的禁带宽度减小。结合态密度进行分析,给出了禁带宽度减小的主要物理机制,并给出了掺杂后材料的光学性质,提出了C掺杂TiO2体系在光学元器件方面的潜在应用。

We caculated the geometry, electric and optic structures of factor C mixed with TiO2 crystal on the basis of the first nature of DFT, the way of plane wave and ultrasoft pseudopotential. We found forbbiden band width decreased because of the mixture of factor C. From the analysis combined with density of states, we worked out the physical mechanisms of the decreasing of forbbiden band width, stated the optic nature of the material after mixing, raised the potential application of factor C mixed with TiO2 system in components area.