The optical properties of TiO₂ are changed while doped with impurity atoms. Among the crystal morphology of doped TiO₂, systematical study of C-Pt codoped TiO₂ influence on optical properties has never been reported. The paper made a systematical calculation of the band gap, density of states, optical properties for pure TiO₂, doped C/Pt and codoped C-Pt anatase TiO₂ according to first principle. It was shown that the structure of codoped C-Pt system is rather stable; the band gap of TiO₂ was reduced; the impurity level of forbidden band is composed of C-2p and Pt-5d; red shift of optical absorption is produced and broaden to visible light region; the absorption power is improved dramatically. Among those three codoped systems, the optical properties red shift of Ti₆Pt₂O₁₅C is the most obvious and optical absorption is the strongest.

当掺杂有杂质原子时，TiO ₂的光学性质发生变化。在掺杂的TiO ₂的晶体形态中，尚未有关于C-Pt共掺杂的TiO ₂对光学性能影响的系统研究的报道。根据第一原理，系统地计算了纯TiO ₂，掺杂的C / Pt和共掺杂的C-Pt锐钛矿型TiO ₂的带隙，态密度，光学性质。结果表明，共掺杂C-Pt体系的结构相当稳定。TiO ₂的带隙减少了；禁带的杂质水平由C-2p和Pt-5d组成。产生光吸收的红移并扩大到可见光区域；吸收功率大大提高。在这三种共掺杂体系中，Ti ₆ Pt ₂ O ₁₅ C的光学性能红移最明显，而光吸收最强。